data_ALZ
# 
_chem_comp.id                                    ALZ 
_chem_comp.name                                  
;2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER
;
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H26 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2012-04-02 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        334.413 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ALZ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1AFE 
_chem_comp.pdbx_subcomponent_list                "PHQ PRO 01H" 
_chem_comp.pdbx_processing_site                  EBI 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
ALZ C14  C14  C 0 1 N N N 17.988 -14.772 22.992 -1.566 0.344  -0.554 C1   PHQ 1  
ALZ O14  O14  O 0 1 N N N 16.872 -14.249 23.169 -0.934 -0.458 -1.213 O1   PHQ 2  
ALZ O15  O15  O 0 1 N N N 18.267 -15.983 23.442 -2.849 0.093  -0.236 O2   PHQ 3  
ALZ C16  C16  C 0 1 N N N 17.498 -17.124 23.660 -3.415 -1.156 -0.715 C2   PHQ 4  
ALZ C17  C17  C 0 1 Y N N 17.852 -17.671 24.984 -4.849 -1.263 -0.266 C3   PHQ 5  
ALZ C18  C18  C 0 1 Y N N 17.755 -19.033 25.248 -5.863 -0.766 -1.064 C4   PHQ 6  
ALZ C19  C19  C 0 1 Y N N 18.135 -19.549 26.483 -7.178 -0.864 -0.652 C5   PHQ 7  
ALZ C20  C20  C 0 1 Y N N 18.630 -18.686 27.460 -7.481 -1.460 0.558  C6   PHQ 8  
ALZ C21  C21  C 0 1 Y N N 18.743 -17.319 27.212 -6.468 -1.958 1.356  C7   PHQ 9  
ALZ C22  C22  C 0 1 Y N N 18.368 -16.824 25.962 -5.152 -1.863 0.942  C8   PHQ 10 
ALZ N8   N8   N 0 1 N N N 18.923 -14.227 22.217 -0.980 1.486  -0.140 N    PRO 11 
ALZ C9   C9   C 0 1 N N S 18.739 -12.986 21.398 0.408  1.885  -0.414 CA   PRO 12 
ALZ C8   C8   C 0 1 N N N 17.351 -12.923 20.754 1.358  0.885  0.193  C    PRO 13 
ALZ O8   O8   O 0 1 N N N 16.943 -13.905 20.174 0.973  0.133  1.063  O    PRO 14 
ALZ C10  C10  C 0 1 N N N 19.798 -13.067 20.280 0.622  3.270  0.230  CB   PRO 15 
ALZ C11  C11  C 0 1 N N N 20.588 -14.363 20.517 -0.821 3.827  0.346  CG   PRO 16 
ALZ C12  C12  C 0 1 N N N 20.000 -15.068 21.756 -1.626 2.541  0.661  CD   PRO 17 
ALZ N1   N1   N 0 1 N N N 10.524 -12.878 24.168 9.425  -1.811 -0.240 N1   01H 18 
ALZ C2   C2   C 0 1 N N N 11.366 -12.995 22.982 8.090  -1.918 0.365  C2   01H 19 
ALZ C3   C3   C 0 1 N N N 12.257 -11.798 22.770 7.156  -0.890 -0.276 C3   01H 20 
ALZ C4   C4   C 0 1 N N N 13.008 -11.851 21.465 5.766  -1.002 0.354  C4   01H 21 
ALZ C5   C5   C 0 1 N N N 14.386 -11.210 21.540 4.832  0.027  -0.286 C5   01H 22 
ALZ N6   N6   N 0 1 N N N 15.310 -11.597 20.446 3.497  -0.080 0.319  N6   01H 23 
ALZ N7   N7   N 0 1 N N N 16.665 -11.709 20.770 2.636  0.826  -0.231 N7   01H 24 
ALZ H161 H161 H 0 0 N N N 16.429 -16.866 23.635 -3.372 -1.180 -1.804 H21  PHQ 25 
ALZ H162 H162 H 0 0 N N N 17.705 -17.870 22.879 -2.844 -1.992 -0.311 H22  PHQ 26 
ALZ H18  H18  H 0 1 N N N 17.380 -19.699 24.485 -5.626 -0.300 -2.010 H41  PHQ 27 
ALZ H19  H19  H 0 1 N N N 18.047 -20.607 26.683 -7.970 -0.475 -1.275 H51  PHQ 28 
ALZ H20  H20  H 0 1 N N N 18.929 -19.081 28.420 -8.509 -1.536 0.880  H61  PHQ 29 
ALZ H21  H21  H 0 1 N N N 19.115 -16.653 27.976 -6.704 -2.423 2.302  H71  PHQ 30 
ALZ H22  H22  H 0 1 N N N 18.479 -15.771 25.750 -4.361 -2.256 1.563  H81  PHQ 31 
ALZ H9   H9   H 0 1 N N N 18.842 -12.094 22.034 0.571  1.944  -1.490 HA   PRO 32 
ALZ H101 H101 H 0 0 N N N 19.313 -13.088 19.293 1.077  3.171  1.215  HB2  PRO 33 
ALZ H102 H102 H 0 0 N N N 20.468 -12.196 20.322 1.230  3.906  -0.414 HB3  PRO 34 
ALZ H111 H111 H 0 0 N N N 20.503 -15.019 19.638 -0.899 4.546  1.161  HG2  PRO 35 
ALZ H112 H112 H 0 0 N N N 21.649 -14.128 20.689 -1.146 4.269  -0.596 HG3  PRO 36 
ALZ H121 H121 H 0 0 N N N 20.766 -15.182 22.538 -2.667 2.662  0.361  HD2  PRO 37 
ALZ H122 H122 H 0 0 N N N 19.626 -16.068 21.492 -1.561 2.304  1.723  HD3  PRO 38 
ALZ HN11 HN11 H 0 0 N N N 9.957  -13.697 24.257 9.785  -0.873 -0.157 HN11 01H 39 
ALZ HN12 HN12 H 0 0 N N N 11.102 -12.783 24.979 10.061 -2.481 0.166  HN12 01H 40 
ALZ H21A H21A H 0 0 N N N 12.004 -13.884 23.098 7.696  -2.921 0.199  H21A 01H 41 
ALZ H22A H22A H 0 0 N N N 10.712 -13.099 22.103 8.161  -1.728 1.436  H22A 01H 42 
ALZ H31  H31  H 0 1 N N N 11.630 -10.894 22.772 7.551  0.112  -0.110 H31  01H 43 
ALZ H32  H32  H 0 1 N N N 12.989 -11.762 23.590 7.085  -1.081 -1.347 H32  01H 44 
ALZ H41  H41  H 0 1 N N N 13.134 -12.907 21.183 5.372  -2.004 0.189  H41  01H 45 
ALZ H42  H42  H 0 1 N N N 12.419 -11.314 20.707 5.837  -0.811 1.425  H42  01H 46 
ALZ H51  H51  H 0 1 N N N 14.252 -10.119 21.496 5.227  1.029  -0.120 H51  01H 47 
ALZ H52  H52  H 0 1 N N N 14.846 -11.514 22.492 4.761  -0.164 -1.357 H52  01H 48 
ALZ HN6  HN6  H 0 1 N N N 15.013 -12.493 20.115 3.137  -1.019 0.235  HN6  01H 49 
ALZ HN7  HN7  H 0 1 N N N 17.165 -10.881 21.025 2.944  1.427  -0.927 HN7  01H 50 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
ALZ N1  C2   SING N N 1  
ALZ N1  HN11 SING N N 2  
ALZ N1  HN12 SING N N 3  
ALZ C2  C3   SING N N 4  
ALZ C2  H21A SING N N 5  
ALZ C2  H22A SING N N 6  
ALZ C3  C4   SING N N 7  
ALZ C3  H31  SING N N 8  
ALZ C3  H32  SING N N 9  
ALZ C4  C5   SING N N 10 
ALZ C4  H41  SING N N 11 
ALZ C4  H42  SING N N 12 
ALZ C5  N6   SING N N 13 
ALZ C5  H51  SING N N 14 
ALZ C5  H52  SING N N 15 
ALZ N6  N7   SING N N 16 
ALZ N6  HN6  SING N N 17 
ALZ N7  C8   SING N N 18 
ALZ N7  HN7  SING N N 19 
ALZ C8  O8   DOUB N N 20 
ALZ C8  C9   SING N N 21 
ALZ C9  N8   SING N N 22 
ALZ C9  C10  SING N N 23 
ALZ C9  H9   SING N N 24 
ALZ N8  C12  SING N N 25 
ALZ N8  C14  SING N N 26 
ALZ C10 C11  SING N N 27 
ALZ C10 H101 SING N N 28 
ALZ C10 H102 SING N N 29 
ALZ C11 C12  SING N N 30 
ALZ C11 H111 SING N N 31 
ALZ C11 H112 SING N N 32 
ALZ C12 H121 SING N N 33 
ALZ C12 H122 SING N N 34 
ALZ C14 O14  DOUB N N 35 
ALZ C14 O15  SING N N 36 
ALZ O15 C16  SING N N 37 
ALZ C16 C17  SING N N 38 
ALZ C16 H161 SING N N 39 
ALZ C16 H162 SING N N 40 
ALZ C17 C18  DOUB Y N 41 
ALZ C17 C22  SING Y N 42 
ALZ C18 C19  SING Y N 43 
ALZ C18 H18  SING N N 44 
ALZ C19 C20  DOUB Y N 45 
ALZ C19 H19  SING N N 46 
ALZ C20 C21  SING Y N 47 
ALZ C20 H20  SING N N 48 
ALZ C21 C22  DOUB Y N 49 
ALZ C21 H21  SING N N 50 
ALZ C22 H22  SING N N 51 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
ALZ SMILES           ACDLabs              12.01 "O=C(OCc1ccccc1)N2C(C(=O)NNCCCCN)CCC2"                                                                                                         
ALZ SMILES_CANONICAL CACTVS               3.370 "NCCCCNNC(=O)[C@@H]1CCCN1C(=O)OCc2ccccc2"                                                                                                      
ALZ SMILES           CACTVS               3.370 "NCCCCNNC(=O)[CH]1CCCN1C(=O)OCc2ccccc2"                                                                                                        
ALZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COC(=O)N2CCC[C@H]2C(=O)NNCCCCN"                                                                                                     
ALZ SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COC(=O)N2CCCC2C(=O)NNCCCCN"                                                                                                         
ALZ InChI            InChI                1.03  "InChI=1S/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/t15-/m0/s1" 
ALZ InChIKey         InChI                1.03  MOCIXHUQBOUBAK-HNNXBMFYSA-N                                                                                                                    
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
ALZ "SYSTEMATIC NAME" ACDLabs              12.01 "benzyl (2S)-2-{[2-(4-aminobutyl)hydrazinyl]carbonyl}pyrrolidine-1-carboxylate (non-preferred name)" 
ALZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "phenylmethyl (2S)-2-[(4-azanylbutylamino)carbamoyl]pyrrolidine-1-carboxylate"                       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ALZ "Create component"         1999-07-08 EBI  
ALZ "Modify subcomponent list" 2011-02-22 RCSB 
ALZ "Modify descriptor"        2011-06-04 RCSB 
ALZ "Modify subcomponent list" 2012-04-02 RCSB 
