data_0BR
# 
_chem_comp.id                                    0BR 
_chem_comp.name                                  "(4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H26 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-11-19 
_chem_comp.pdbx_modified_date                    2012-02-10 
_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                        326.433 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0BR 
_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        3U88 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
0BR CAX CAX C 0 1 N N N -49.811 55.997 15.477 -5.199 -2.986 -0.231 CAX 0BR 1  
0BR OAB OAB O 0 1 N N N -48.461 55.528 15.435 -3.858 -2.546 -0.451 OAB 0BR 2  
0BR CAV CAV C 0 1 Y N N -48.454 54.177 15.279 -3.594 -1.233 -0.224 CAV 0BR 3  
0BR CAS CAS C 0 1 Y N N -49.652 53.490 15.118 -2.330 -0.753 -0.423 CAS 0BR 4  
0BR CAP CAP C 0 1 Y N N -49.642 52.109 14.959 -2.060 0.605  -0.193 CAP 0BR 5  
0BR CAW CAW C 0 1 Y N N -47.250 53.483 15.280 -4.620 -0.386 0.207  CAW 0BR 6  
0BR CAU CAU C 0 1 Y N N -47.242 52.102 15.121 -4.387 0.933  0.443  CAU 0BR 7  
0BR CAR CAR C 0 1 Y N N -48.439 51.413 14.960 -3.100 1.463  0.243  CAR 0BR 8  
0BR NAD NAD N 0 1 Y N N -48.427 50.080 14.807 -2.846 2.756  0.464  NAD 0BR 9  
0BR CAT CAT C 0 1 Y N N -49.547 49.393 14.652 -1.647 3.256  0.285  CAT 0BR 10 
0BR CAQ CAQ C 0 1 Y N N -50.781 50.034 14.642 -0.581 2.468  -0.142 CAQ 0BR 11 
0BR CAN CAN C 0 1 Y N N -50.830 51.412 14.798 -0.771 1.137  -0.386 CAN 0BR 12 
0BR CAL CAL C 0 1 N N R -52.171 52.148 14.793 0.366  0.264  -0.850 CAL 0BR 13 
0BR OAA OAA O 0 1 N N N -53.238 51.197 14.784 1.345  1.069  -1.510 OAA 0BR 14 
0BR CAF CAF C 0 1 N N S -52.278 53.024 16.043 1.004  -0.426 0.358  CAF 0BR 15 
0BR CAG CAG C 0 1 N N N -51.322 52.538 17.137 1.716  0.617  1.225  CAG 0BR 16 
0BR CAE CAE C 0 1 N N R -52.145 52.182 18.367 3.205  0.257  1.308  CAE 0BR 17 
0BR CAI CAI C 0 1 N N N -52.877 53.436 18.820 3.336  -1.146 1.914  CAI 0BR 18 
0BR CAK CAK C 0 1 N N N -53.810 53.902 17.701 2.580  -2.140 1.028  CAK 0BR 19 
0BR NAC NAC N 0 1 N N R -53.666 53.005 16.540 1.979  -1.422 -0.105 NAC 0BR 20 
0BR CAJ CAJ C 0 1 N N N -54.069 51.632 16.894 3.014  -0.799 -0.942 CAJ 0BR 21 
0BR CAH CAH C 0 1 N N R -53.158 51.109 18.004 3.783  0.233  -0.112 CAH 0BR 22 
0BR CAM CAM C 0 1 N N N -53.995 50.754 19.234 5.263  -0.153 -0.057 CAM 0BR 23 
0BR CAO CAO C 0 1 N N N -53.694 51.321 20.467 5.864  -0.070 -1.462 CAO 0BR 24 
0BR H1  H1  H 0 1 N N N -49.816 57.090 15.603 -5.473 -2.808 0.809  H1  0BR 25 
0BR H2  H2  H 0 1 N N N -50.320 55.734 14.538 -5.875 -2.434 -0.884 H2  0BR 26 
0BR H3  H3  H 0 1 N N N -50.336 55.528 16.322 -5.273 -4.051 -0.449 H3  0BR 27 
0BR H4  H4  H 0 1 N N N -50.588 54.028 15.116 -1.544 -1.415 -0.755 H4  0BR 28 
0BR H5  H5  H 0 1 N N N -46.320 54.017 15.404 -5.613 -0.785 0.354  H5  0BR 29 
0BR H6  H6  H 0 1 N N N -46.306 51.564 15.123 -5.191 1.573  0.775  H6  0BR 30 
0BR H7  H7  H 0 1 N N N -49.502 48.321 14.532 -1.482 4.306  0.474  H7  0BR 31 
0BR H8  H8  H 0 1 N N N -51.691 49.466 14.514 0.396  2.908  -0.280 H8  0BR 32 
0BR H9  H9  H 0 1 N N N -52.223 52.790 13.901 -0.012 -0.489 -1.541 H9  0BR 33 
0BR H10 H10 H 0 1 N N N -54.071 51.655 14.781 1.726  1.762  -0.954 H10 0BR 34 
0BR H11 H11 H 0 1 N N N -52.004 54.054 15.772 0.230  -0.920 0.945  H11 0BR 35 
0BR H12 H12 H 0 1 N N N -50.775 51.651 16.786 1.604  1.604  0.776  H12 0BR 36 
0BR H13 H13 H 0 1 N N N -50.606 53.335 17.386 1.284  0.617  2.225  H13 0BR 37 
0BR H14 H14 H 0 1 N N N -51.485 51.821 19.169 3.732  0.983  1.928  H14 0BR 38 
0BR H15 H15 H 0 1 N N N -52.147 54.228 19.045 4.389  -1.427 1.961  H15 0BR 39 
0BR H16 H16 H 0 1 N N N -53.466 53.213 19.722 2.911  -1.152 2.918  H16 0BR 40 
0BR H17 H17 H 0 1 N N N -53.547 54.929 17.407 3.272  -2.894 0.654  H17 0BR 41 
0BR H18 H18 H 0 1 N N N -54.851 53.878 18.057 1.795  -2.622 1.610  H18 0BR 42 
0BR H20 H20 H 0 1 N N N -55.112 51.634 17.245 3.703  -1.565 -1.299 H20 0BR 43 
0BR H21 H21 H 0 1 N N N -53.981 50.984 16.010 2.545  -0.305 -1.793 H21 0BR 44 
0BR H22 H22 H 0 1 N N N -52.630 50.211 17.650 3.677  1.219  -0.566 H22 0BR 45 
0BR H23 H23 H 0 1 N N N -55.034 51.032 19.002 5.792  0.532  0.605  H23 0BR 46 
0BR H24 H24 H 0 1 N N N -53.926 49.663 19.361 5.359  -1.171 0.320  H24 0BR 47 
0BR H25 H25 H 0 1 N N N -54.399 50.949 21.224 6.918  -0.345 -1.423 H25 0BR 48 
0BR H26 H26 H 0 1 N N N -52.668 51.048 20.756 5.334  -0.755 -2.124 H26 0BR 49 
0BR H27 H27 H 0 1 N N N -53.776 52.416 20.397 5.767  0.948  -1.839 H27 0BR 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 
0BR CAQ CAT DOUB Y N 1  
0BR CAQ CAN SING Y N 2  
0BR CAT NAD SING Y N 3  
0BR OAA CAL SING N N 4  
0BR CAL CAN SING N N 5  
0BR CAL CAF SING N N 6  
0BR CAN CAP DOUB Y N 7  
0BR NAD CAR DOUB Y N 8  
0BR CAP CAR SING Y N 9  
0BR CAP CAS SING Y N 10 
0BR CAR CAU SING Y N 11 
0BR CAS CAV DOUB Y N 12 
0BR CAU CAW DOUB Y N 13 
0BR CAV CAW SING Y N 14 
0BR CAV OAB SING N N 15 
0BR OAB CAX SING N N 16 
0BR CAF NAC SING N N 17 
0BR CAF CAG SING N N 18 
0BR NAC CAJ SING N N 19 
0BR NAC CAK SING N N 20 
0BR CAJ CAH SING N N 21 
0BR CAG CAE SING N N 22 
0BR CAK CAI SING N N 23 
0BR CAH CAE SING N N 24 
0BR CAH CAM SING N N 25 
0BR CAE CAI SING N N 26 
0BR CAM CAO SING N N 27 
0BR CAX H1  SING N N 28 
0BR CAX H2  SING N N 29 
0BR CAX H3  SING N N 30 
0BR CAS H4  SING N N 31 
0BR CAW H5  SING N N 32 
0BR CAU H6  SING N N 33 
0BR CAT H7  SING N N 34 
0BR CAQ H8  SING N N 35 
0BR CAL H9  SING N N 36 
0BR OAA H10 SING N N 37 
0BR CAF H11 SING N N 38 
0BR CAG H12 SING N N 39 
0BR CAG H13 SING N N 40 
0BR CAE H14 SING N N 41 
0BR CAI H15 SING N N 42 
0BR CAI H16 SING N N 43 
0BR CAK H17 SING N N 44 
0BR CAK H18 SING N N 45 
0BR CAJ H20 SING N N 46 
0BR CAJ H21 SING N N 47 
0BR CAH H22 SING N N 48 
0BR CAM H23 SING N N 49 
0BR CAM H24 SING N N 50 
0BR CAO H25 SING N N 51 
0BR CAO H26 SING N N 52 
0BR CAO H27 SING N N 53 
# 
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 
0BR SMILES           ACDLabs              12.01 "O(c4cc1c(nccc1C(O)C2N3CCC(C2)C(CC)C3)cc4)C"                                                                                                                           
0BR InChI            InChI                1.03  "InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14+,19-,20+/m0/s1" 
0BR InChIKey         InChI                1.03  LJOQGZACKSYWCH-FOEVPDMQSA-N                                                                                                                                            
0BR SMILES_CANONICAL CACTVS               3.370 "CC[C@H]1C[N@@]2CC[C@@H]1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34"                                                                                                            
0BR SMILES           CACTVS               3.370 "CC[CH]1C[N]2CC[CH]1C[CH]2[CH](O)c3ccnc4ccc(OC)cc34"                                                                                                                   
0BR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H]1C[N@]2CC[C@@H]1C[C@H]2[C@@H](c3ccnc4c3cc(cc4)OC)O"                                                                                                            
0BR SMILES           "OpenEye OEToolkits" 1.7.6 "CCC1CN2CCC1CC2C(c3ccnc4c3cc(cc4)OC)O"                                                                                                                                 
# 
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 
0BR "SYSTEMATIC NAME" ACDLabs              12.01 "(4beta,8alpha,9R)-6'-methoxy-10,11-dihydrocinchonan-9-ol"                                   
0BR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(R)-[(1R,2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0BR "Create component" 2011-11-19 RCSB 
