data_10K
# 
_chem_comp.id                                    10K 
_chem_comp.name                                  "N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)phenyl]acetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 N3 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2011-04-05 
_chem_comp.pdbx_modified_date                    2013-04-26 
_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                        323.412 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     10K 
_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        3RCU 
_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 
10K O    O    O 0 1 N N N 2.436  -8.021  -27.806 1.379  -0.372 0.094  O    10K 1  
10K S    S    S 0 1 Y N N 4.095  -13.335 -32.854 -5.412 1.034  -1.128 S    10K 2  
10K C1   C1   C 0 1 Y N N 4.606  -13.800 -34.408 -6.671 1.594  -0.036 C1   10K 3  
10K N1   N1   N 0 1 N N N 2.986  -6.182  -29.053 2.875  -1.990 -0.164 N1   10K 4  
10K C2   C2   C 0 1 Y N N 5.292  -12.818 -35.052 -6.380 1.227  1.215  C2   10K 5  
10K N2   N2   N 0 1 Y N N 1.781  -4.156  -29.344 5.251  -1.395 -0.073 N2   10K 6  
10K C3   C3   C 0 1 Y N N 5.407  -11.620 -34.249 -5.203 0.520  1.358  C3   10K 7  
10K N3   N3   N 0 1 Y N N 0.623  -3.661  -28.876 5.973  -0.210 0.113  N3   10K 8  
10K C4   C4   C 0 1 Y N N 4.799  -11.752 -33.037 -4.530 0.310  0.210  C4   10K 9  
10K C5   C5   C 0 1 Y N N 4.709  -10.760 -31.979 -3.248 -0.417 0.093  C5   10K 10 
10K C6   C6   C 0 1 Y N N 4.444  -11.164 -30.645 -2.642 -0.573 -1.155 C6   10K 11 
10K C7   C7   C 0 1 Y N N 4.403  -10.236 -29.598 -1.445 -1.252 -1.257 C7   10K 12 
10K C8   C8   C 0 1 Y N N 4.645  -8.871  -29.882 -0.846 -1.778 -0.126 C8   10K 13 
10K C9   C9   C 0 1 Y N N 4.887  -8.451  -31.191 -1.442 -1.628 1.114  C9   10K 14 
10K C10  C10  C 0 1 Y N N 4.920  -9.372  -32.251 -2.636 -0.946 1.230  C10  10K 15 
10K C11  C11  C 0 1 N N N 4.678  -7.913  -28.761 0.460  -2.519 -0.245 C11  10K 16 
10K C12  C12  C 0 1 N N N 3.255  -7.405  -28.475 1.604  -1.549 -0.093 C12  10K 17 
10K C13  C13  C 0 1 Y N N 1.837  -5.441  -28.902 3.933  -1.092 -0.023 C13  10K 18 
10K C14  C14  C 0 1 Y N N -0.098 -4.589  -28.138 5.121  0.771  0.270  C14  10K 19 
10K C15  C15  C 0 1 Y N N 0.661  -5.759  -28.131 3.828  0.248  0.189  C15  10K 20 
10K C16  C16  C 0 1 N N N -1.379 -4.210  -27.541 5.475  2.219  0.498  C16  10K 21 
10K C17  C17  C 0 1 N N N -1.780 -4.702  -26.161 4.374  3.258  0.278  C17  10K 22 
10K C18  C18  C 0 1 N N N -2.469 -5.257  -27.377 5.522  3.136  -0.726 C18  10K 23 
10K H1   H1   H 0 1 N N N 4.407  -14.771 -34.837 -7.548 2.152  -0.331 H1   10K 24 
10K HN1  HN1  H 0 1 N N N 3.697  -5.795  -29.640 3.055  -2.931 -0.313 HN1  10K 25 
10K H2   H2   H 0 1 N N N 5.703  -12.920 -36.046 -7.017 1.467  2.053  H2   10K 26 
10K H3   H3   H 0 1 N N N 5.916  -10.724 -34.573 -4.850 0.164  2.315  H3   10K 27 
10K H6   H6   H 0 1 N N N 4.270  -12.209 -30.433 -3.108 -0.163 -2.038 H6   10K 28 
10K H7   H7   H 0 1 N N N 4.190  -10.557 -28.589 -0.975 -1.373 -2.221 H7   10K 29 
10K H9   H9   H 0 1 N N N 5.051  -7.403  -31.392 -0.970 -2.041 1.992  H9   10K 30 
10K H10  H10  H 0 1 N N N 5.103  -9.035  -33.261 -3.098 -0.825 2.199  H10  10K 31 
10K H11  H11  H 0 1 N N N 5.076  -8.412  -27.865 0.521  -3.277 0.536  H11  10K 32 
10K H11A H11A H 0 0 N N N 5.324  -7.063  -29.025 0.518  -2.999 -1.222 H11A 10K 33 
10K H15  H15  H 0 1 N N N 0.421  -6.697  -27.653 2.908  0.807  0.279  H15  10K 34 
10K H16  H16  H 0 1 N N N -1.297 -3.220  -28.014 6.193  2.407  1.296  H16  10K 35 
10K H17  H17  H 0 1 N N N -1.191 -5.204  -25.379 3.394  2.895  -0.032 H17  10K 36 
10K H17A H17A H 0 0 N N N -2.183 -4.157  -25.295 4.367  4.130  0.931  H17A 10K 37 
10K H18  H18  H 0 1 N N N -3.529 -5.242  -27.671 6.271  3.928  -0.732 H18  10K 38 
10K H18A H18A H 0 0 N N N -2.537 -6.288  -27.756 5.298  2.692  -1.696 H18A 10K 39 
10K HN2  HN2  H 0 1 N N N 2.460  -3.679  -29.901 5.628  -2.277 -0.217 HN2  10K 40 
# 
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 
10K C12 O    DOUB N N 1  
10K C1  S    SING Y N 2  
10K C4  S    SING Y N 3  
10K C2  C1   DOUB Y N 4  
10K C1  H1   SING N N 5  
10K N1  C13  SING N N 6  
10K N1  C12  SING N N 7  
10K N1  HN1  SING N N 8  
10K C2  C3   SING Y N 9  
10K C2  H2   SING N N 10 
10K N2  C13  SING Y N 11 
10K N2  N3   SING Y N 12 
10K C3  C4   DOUB Y N 13 
10K C3  H3   SING N N 14 
10K N3  C14  DOUB Y N 15 
10K C4  C5   SING Y N 16 
10K C10 C5   DOUB Y N 17 
10K C5  C6   SING Y N 18 
10K C6  C7   DOUB Y N 19 
10K C6  H6   SING N N 20 
10K C8  C7   SING Y N 21 
10K C7  H7   SING N N 22 
10K C9  C8   DOUB Y N 23 
10K C8  C11  SING N N 24 
10K C10 C9   SING Y N 25 
10K C9  H9   SING N N 26 
10K C10 H10  SING N N 27 
10K C11 C12  SING N N 28 
10K C11 H11  SING N N 29 
10K C11 H11A SING N N 30 
10K C13 C15  DOUB Y N 31 
10K C14 C15  SING Y N 32 
10K C14 C16  SING N N 33 
10K C15 H15  SING N N 34 
10K C16 C18  SING N N 35 
10K C16 C17  SING N N 36 
10K C16 H16  SING N N 37 
10K C18 C17  SING N N 38 
10K C17 H17  SING N N 39 
10K C17 H17A SING N N 40 
10K C18 H18  SING N N 41 
10K C18 H18A SING N N 42 
10K N2  HN2  SING N N 43 
# 
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 
10K SMILES           ACDLabs              12.01 "O=C(Nc1cc(nn1)C2CC2)Cc4ccc(c3sccc3)cc4"                                                                                               
10K SMILES_CANONICAL CACTVS               3.370 "O=C(Cc1ccc(cc1)c2sccc2)Nc3[nH]nc(c3)C4CC4"                                                                                            
10K SMILES           CACTVS               3.370 "O=C(Cc1ccc(cc1)c2sccc2)Nc3[nH]nc(c3)C4CC4"                                                                                            
10K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(sc1)c2ccc(cc2)CC(=O)Nc3cc(n[nH]3)C4CC4"                                                                                          
10K SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(sc1)c2ccc(cc2)CC(=O)Nc3cc(n[nH]3)C4CC4"                                                                                          
10K InChI            InChI                1.03  "InChI=1S/C18H17N3OS/c22-18(19-17-11-15(20-21-17)13-7-8-13)10-12-3-5-14(6-4-12)16-2-1-9-23-16/h1-6,9,11,13H,7-8,10H2,(H2,19,20,21,22)" 
10K InChIKey         InChI                1.03  LQBKAYJFACGUCC-UHFFFAOYSA-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 
10K "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(thiophen-2-yl)phenyl]acetamide" 
10K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-(4-thiophen-2-ylphenyl)ethanamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
10K "Create component"     2011-04-05 RCSB 
10K "Modify aromatic_flag" 2011-06-04 RCSB 
10K "Modify descriptor"    2011-06-04 RCSB 
10K "Initial release"      2013-05-01 RCSB 
