data_P7C
# 
_chem_comp.id                                    P7C 
_chem_comp.name                                  "1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H33 Cl2 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-10-13 
_chem_comp.pdbx_modified_date                    2011-10-07 
_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                        554.532 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P7C 
_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        3P7C 
_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 
P7C CL1  CL1  CL 0 0 N N N 55.573 30.210 -20.815 -5.432 -2.983 1.070  CL1  P7C 1  
P7C N2   N2   N  0 1 N N N 47.500 26.437 -10.311 8.535  -3.125 -0.178 N2   P7C 2  
P7C S2   S2   S  0 1 Y N N 49.168 28.314 -19.673 -1.247 2.810  0.025  S2   P7C 3  
P7C CL2  CL2  CL 0 0 N N N 56.548 32.398 -22.971 -8.352 -2.791 -0.013 CL2  P7C 4  
P7C C3   C3   C  0 1 Y N N 50.309 28.616 -18.335 -0.718 1.239  0.417  C3   P7C 5  
P7C C4   C4   C  0 1 Y N N 49.833 27.866 -17.175 0.610  1.245  0.759  C4   P7C 6  
P7C C5   C5   C  0 1 Y N N 48.603 27.109 -17.365 1.198  2.566  0.695  C5   P7C 7  
P7C C7   C7   C  0 1 N N N 47.435 25.397 -19.999 1.779  5.126  -0.879 C7   P7C 8  
P7C C8   C8   C  0 1 N N N 45.896 26.278 -18.070 -0.569 5.731  -0.276 C8   P7C 9  
P7C C10  C10  C  0 1 N N N 50.764 27.776 -15.983 1.354  0.044  1.148  C10  P7C 10 
P7C C11  C11  C  0 1 Y N N 48.085 27.242 -18.713 0.339  3.502  0.321  C11  P7C 11 
P7C O11  O11  O  0 1 N N N 51.977 27.774 -16.176 1.043  -0.566 2.154  O11  P7C 12 
P7C N12  N12  N  0 1 N N N 51.451 29.451 -18.389 -1.520 0.108  0.395  N12  P7C 13 
P7C C13  C13  C  0 1 N N N 51.743 30.308 -19.371 -2.817 0.209  0.044  C13  P7C 14 
P7C C14  C14  C  0 1 N N N 46.898 26.549 -19.180 0.677  4.963  0.170  C14  P7C 15 
P7C O14  O14  O  0 1 N N N 50.901 30.607 -20.221 -3.284 1.292  -0.254 O14  P7C 16 
P7C N15  N15  N  0 1 N N N 52.966 30.845 -19.423 -3.597 -0.889 0.022  N15  P7C 17 
P7C C16  C16  C  0 1 Y N N 53.369 31.818 -20.375 -4.907 -0.808 -0.465 C16  P7C 18 
P7C C17  C17  C  0 1 Y N N 52.540 32.962 -20.719 -5.254 0.189  -1.366 C17  P7C 19 
P7C C19  C19  C  0 1 Y N N 54.194 33.707 -22.456 -7.497 -0.647 -1.429 C19  P7C 20 
P7C C20  C20  C  0 1 Y N N 55.043 32.583 -22.105 -7.155 -1.646 -0.534 C20  P7C 21 
P7C C22  C22  C  0 1 N N N 46.078 27.330 -20.173 1.163  5.515  1.511  C22  P7C 22 
P7C C23  C23  C  0 1 Y N N 52.936 33.904 -21.747 -6.547 0.267  -1.846 C23  P7C 23 
P7C C24  C24  C  0 1 Y N N 54.624 31.653 -21.082 -5.862 -1.729 -0.051 C24  P7C 24 
P7C C25  C25  C  0 1 N N N 48.937 28.027 -14.285 3.038  -1.642 0.745  C25  P7C 25 
P7C C26  C26  C  0 1 N N N 50.474 28.137 -11.536 5.191  -0.190 -0.880 C26  P7C 26 
P7C N26  N26  N  0 1 N N N 50.293 27.671 -14.734 2.382  -0.386 0.390  N26  P7C 27 
P7C C28  C28  C  0 1 N N N 48.935 29.098 -13.198 4.495  -1.372 1.135  C28  P7C 28 
P7C N29  N29  N  0 1 N N N 49.251 28.589 -11.830 5.301  -1.261 -0.089 N29  P7C 29 
P7C C33  C33  C  0 1 N N N 51.549 28.220 -12.623 4.230  0.924  -0.534 C33  P7C 30 
P7C O33  O33  O  0 1 N N N 50.713 27.646 -10.427 5.868  -0.111 -1.884 O33  P7C 31 
P7C C34  C34  C  0 1 N N N 51.319 27.221 -13.761 2.798  0.421  -0.754 C34  P7C 32 
P7C C35  C35  C  0 1 N N N 48.235 28.775 -10.788 6.232  -2.334 -0.444 C35  P7C 33 
P7C C36  C36  C  0 1 N N N 47.104 27.774 -10.827 7.601  -2.049 0.178  C36  P7C 34 
P7C C37  C37  C  0 1 N N N 47.502 26.431 -8.860  8.803  -3.132 -1.623 C37  P7C 35 
P7C C38  C38  C  0 1 N N N 46.711 25.325 -10.817 9.783  -3.014 0.588  C38  P7C 36 
P7C H5   H5   H  0 1 N N N 48.132 26.518 -16.593 2.233  2.768  0.930  H5   P7C 37 
P7C H7   H7   H  0 1 N N N 48.142 25.779 -20.750 2.023  6.182  -0.988 H7   P7C 38 
P7C H7A  H7A  H  0 1 N N N 47.951 24.686 -19.337 2.666  4.578  -0.561 H7A  P7C 39 
P7C H7B  H7B  H  0 1 N N N 46.602 24.888 -20.506 1.432  4.732  -1.834 H7B  P7C 40 
P7C H8   H8   H  0 1 N N N 45.619 27.226 -17.586 -0.916 5.338  -1.232 H8   P7C 41 
P7C H8A  H8A  H  0 1 N N N 44.997 25.807 -18.495 -1.354 5.615  0.471  H8A  P7C 42 
P7C H8B  H8B  H  0 1 N N N 46.347 25.605 -17.326 -0.324 6.788  -0.385 H8B  P7C 43 
P7C HN12 HN12 H  0 0 N N N 52.095 29.394 -17.626 -1.148 -0.756 0.632  HN12 P7C 44 
P7C HN15 HN15 H  0 0 N N N 53.640 30.542 -18.749 -3.251 -1.736 0.344  HN15 P7C 45 
P7C H17  H17  H  0 1 N N N 51.607 33.113 -20.196 -4.513 0.903  -1.693 H17  P7C 46 
P7C H19  H19  H  0 1 N N N 54.492 34.392 -23.236 -8.508 -0.583 -1.805 H19  P7C 47 
P7C H22  H22  H  0 1 N N N 45.634 28.205 -19.675 1.408  6.571  1.402  H22  P7C 48 
P7C H22A H22A H  0 0 N N N 46.724 27.666 -20.998 0.378  5.399  2.258  H22A P7C 49 
P7C H22B H22B H  0 0 N N N 45.278 26.689 -20.572 2.051  4.968  1.829  H22B P7C 50 
P7C H23  H23  H  0 1 N N N 52.303 34.746 -21.986 -6.817 1.043  -2.547 H23  P7C 51 
P7C H25  H25  H  0 1 N N N 48.375 28.410 -15.150 2.516  -2.099 1.586  H25  P7C 52 
P7C H25A H25A H  0 0 N N N 48.457 27.123 -13.882 3.011  -2.319 -0.109 H25A P7C 53 
P7C H28  H28  H  0 1 N N N 49.694 29.849 -13.462 4.556  -0.441 1.699  H28  P7C 54 
P7C H28A H28A H  0 0 N N N 47.931 29.546 -13.168 4.869  -2.196 1.744  H28A P7C 55 
P7C H33  H33  H  0 1 N N N 51.538 29.236 -13.045 4.361  1.209  0.510  H33  P7C 56 
P7C H33A H33A H  0 0 N N N 52.525 28.004 -12.163 4.419  1.784  -1.177 H33A P7C 57 
P7C H34  H34  H  0 1 N N N 50.984 26.270 -13.322 2.761  -0.185 -1.660 H34  P7C 58 
P7C H34A H34A H  0 0 N N N 52.269 27.087 -14.299 2.127  1.273  -0.861 H34A P7C 59 
P7C H35  H35  H  0 1 N N N 48.733 28.681 -9.812  5.853  -3.284 -0.068 H35  P7C 60 
P7C H35A H35A H  0 0 N N N 47.801 29.778 -10.916 6.330  -2.385 -1.529 H35A P7C 61 
P7C H36  H36  H  0 1 N N N 46.778 27.660 -11.871 7.503  -1.997 1.263  H36  P7C 62 
P7C H36A H36A H  0 0 N N N 46.281 28.156 -10.205 7.980  -1.099 -0.198 H36A P7C 63 
P7C H37  H37  H  0 1 N N N 47.797 25.435 -8.497  9.241  -2.178 -1.916 H37  P7C 64 
P7C H37A H37A H  0 0 N N N 48.216 27.182 -8.491  9.497  -3.938 -1.859 H37A P7C 65 
P7C H37B H37B H  0 0 N N N 46.494 26.672 -8.491  7.870  -3.285 -2.165 H37B P7C 66 
P7C H38  H38  H  0 1 N N N 47.079 24.385 -10.380 9.562  -3.082 1.653  H38  P7C 67 
P7C H38A H38A H  0 0 N N N 45.656 25.469 -10.542 10.457 -3.823 0.305  H38A P7C 68 
P7C H38B H38B H  0 0 N N N 46.802 25.280 -11.912 10.256 -2.056 0.375  H38B P7C 69 
# 
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 
P7C CL1 C24  SING N N 1  
P7C N2  C36  SING N N 2  
P7C N2  C37  SING N N 3  
P7C N2  C38  SING N N 4  
P7C S2  C3   SING Y N 5  
P7C S2  C11  SING Y N 6  
P7C CL2 C20  SING N N 7  
P7C C3  C4   DOUB Y N 8  
P7C C3  N12  SING N N 9  
P7C C4  C5   SING Y N 10 
P7C C4  C10  SING N N 11 
P7C C5  C11  DOUB Y N 12 
P7C C7  C14  SING N N 13 
P7C C8  C14  SING N N 14 
P7C C10 O11  DOUB N N 15 
P7C C10 N26  SING N N 16 
P7C C11 C14  SING N N 17 
P7C N12 C13  SING N N 18 
P7C C13 O14  DOUB N N 19 
P7C C13 N15  SING N N 20 
P7C C14 C22  SING N N 21 
P7C N15 C16  SING N N 22 
P7C C16 C17  DOUB Y N 23 
P7C C16 C24  SING Y N 24 
P7C C17 C23  SING Y N 25 
P7C C19 C20  SING Y N 26 
P7C C19 C23  DOUB Y N 27 
P7C C20 C24  DOUB Y N 28 
P7C C25 N26  SING N N 29 
P7C C25 C28  SING N N 30 
P7C C26 N29  SING N N 31 
P7C C26 C33  SING N N 32 
P7C C26 O33  DOUB N N 33 
P7C N26 C34  SING N N 34 
P7C C28 N29  SING N N 35 
P7C N29 C35  SING N N 36 
P7C C33 C34  SING N N 37 
P7C C35 C36  SING N N 38 
P7C C5  H5   SING N N 39 
P7C C7  H7   SING N N 40 
P7C C7  H7A  SING N N 41 
P7C C7  H7B  SING N N 42 
P7C C8  H8   SING N N 43 
P7C C8  H8A  SING N N 44 
P7C C8  H8B  SING N N 45 
P7C N12 HN12 SING N N 46 
P7C N15 HN15 SING N N 47 
P7C C17 H17  SING N N 48 
P7C C19 H19  SING N N 49 
P7C C22 H22  SING N N 50 
P7C C22 H22A SING N N 51 
P7C C22 H22B SING N N 52 
P7C C23 H23  SING N N 53 
P7C C25 H25  SING N N 54 
P7C C25 H25A SING N N 55 
P7C C28 H28  SING N N 56 
P7C C28 H28A SING N N 57 
P7C C33 H33  SING N N 58 
P7C C33 H33A SING N N 59 
P7C C34 H34  SING N N 60 
P7C C34 H34A SING N N 61 
P7C C35 H35  SING N N 62 
P7C C35 H35A SING N N 63 
P7C C36 H36  SING N N 64 
P7C C36 H36A SING N N 65 
P7C C37 H37  SING N N 66 
P7C C37 H37A SING N N 67 
P7C C37 H37B SING N N 68 
P7C C38 H38  SING N N 69 
P7C C38 H38A SING N N 70 
P7C C38 H38B SING N N 71 
# 
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 
P7C SMILES           ACDLabs              12.01 "O=C(Nc2sc(cc2C(=O)N1CCC(=O)N(CCN(C)C)CC1)C(C)(C)C)Nc3cccc(Cl)c3Cl"                                                                                                        
P7C SMILES_CANONICAL CACTVS               3.370 "CN(C)CCN1CCN(CCC1=O)C(=O)c2cc(sc2NC(=O)Nc3cccc(Cl)c3Cl)C(C)(C)C"                                                                                                          
P7C SMILES           CACTVS               3.370 "CN(C)CCN1CCN(CCC1=O)C(=O)c2cc(sc2NC(=O)Nc3cccc(Cl)c3Cl)C(C)(C)C"                                                                                                          
P7C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc(c2Cl)Cl)C(=O)N3CCC(=O)N(CC3)CCN(C)C"                                                                                                      
P7C SMILES           "OpenEye OEToolkits" 1.7.0 "CC(C)(C)c1cc(c(s1)NC(=O)Nc2cccc(c2Cl)Cl)C(=O)N3CCC(=O)N(CC3)CCN(C)C"                                                                                                      
P7C InChI            InChI                1.03  "InChI=1S/C25H33Cl2N5O3S/c1-25(2,3)19-15-16(22(36-19)29-24(35)28-18-8-6-7-17(26)21(18)27)23(34)32-10-9-20(33)31(13-14-32)12-11-30(4)5/h6-8,15H,9-14H2,1-5H3,(H2,28,29,35)" 
P7C InChIKey         InChI                1.03  SIUIQMQVKUUQQF-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 
P7C "SYSTEMATIC NAME" ACDLabs              12.01 "1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea" 
P7C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[5-tert-butyl-3-[[4-(2-dimethylaminoethyl)-5-oxo-1,4-diazepan-1-yl]carbonyl]thiophen-2-yl]-3-(2,3-dichlorophenyl)urea"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
P7C "Create component"     2010-10-13 RCSB 
P7C "Modify aromatic_flag" 2011-06-04 RCSB 
P7C "Modify descriptor"    2011-06-04 RCSB 
# 
