data_1P9
# 
_chem_comp.id                                    1P9 
_chem_comp.name                                  "(3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 Br N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-04-19 
_chem_comp.pdbx_modified_date                    2013-05-24 
_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                        472.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1P9 
_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        4K69 
_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 
1P9 O22 O22  O  0 1 N N N 60.253 59.237 0.624  5.898  -3.598 -0.755 O22  1P9 1  
1P9 C21 C21  C  0 1 N N N 60.964 59.507 -0.323 5.059  -2.736 -0.598 C21  1P9 2  
1P9 N20 N20  N  0 1 N N N 61.308 60.730 -0.750 5.284  -1.419 -0.459 N20  1P9 3  
1P9 C23 C23  C  0 1 N N N 61.636 58.520 -1.245 3.561  -2.942 -0.528 C23  1P9 4  
1P9 C24 C24  C  0 1 Y N N 62.378 59.375 -2.239 3.008  -1.551 -0.324 C24  1P9 5  
1P9 C19 C19  C  0 1 Y N N 62.127 60.687 -1.873 4.102  -0.695 -0.295 C19  1P9 6  
1P9 C18 C18  C  0 1 Y N N 62.667 61.724 -2.619 3.888  0.669  -0.118 C18  1P9 7  
1P9 C16 C16  C  0 1 Y N N 63.461 61.422 -3.701 2.603  1.156  0.026  C16  1P9 8  
1P9 BR1 BR17 BR 0 0 N N N 64.195 62.856 -4.683 2.321  3.010  0.266  BR17 1P9 9  
1P9 C15 C15  C  0 1 Y N N 63.723 60.113 -4.062 1.522  0.294  -0.006 C15  1P9 10 
1P9 C14 C14  C  0 1 Y N N 63.172 59.081 -3.322 1.728  -1.064 -0.182 C14  1P9 11 
1P9 C13 C13  C  0 1 N N N 63.436 57.637 -3.687 0.554  -2.007 -0.217 C13  1P9 12 
1P9 N12 N12  N  0 1 N N N 64.106 57.514 -4.989 -0.674 -1.270 0.090  N12  1P9 13 
1P9 C10 C10  C  0 1 N N N 65.429 57.336 -5.197 -1.520 -0.737 -0.812 C10  1P9 14 
1P9 O11 O11  O  0 1 N N N 66.260 57.273 -4.312 -1.383 -0.793 -2.020 O11  1P9 15 
1P9 C25 C25  C  0 1 Y N N 63.469 57.522 -6.218 -1.169 -1.005 1.365  C25  1P9 16 
1P9 C30 C30  C  0 1 Y N N 64.457 57.360 -7.194 -2.352 -0.282 1.196  C30  1P9 17 
1P9 C29 C29  C  0 1 Y N N 64.085 57.343 -8.532 -3.073 0.130  2.307  C29  1P9 18 
1P9 C28 C28  C  0 1 Y N N 62.753 57.471 -8.879 -2.619 -0.178 3.574  C28  1P9 19 
1P9 C27 C27  C  0 1 Y N N 61.782 57.634 -7.903 -1.446 -0.895 3.741  C27  1P9 20 
1P9 C26 C26  C  0 1 Y N N 62.130 57.660 -6.569 -0.723 -1.312 2.641  C26  1P9 21 
1P9 N9  N9   N  0 1 N N N 65.681 57.249 -6.520 -2.541 -0.132 -0.175 N9   1P9 22 
1P9 C4  C4   C  0 1 N N S 67.020 57.077 -7.110 -3.659 0.564  -0.816 C4   1P9 23 
1P9 C5  C5   C  0 1 N N N 67.373 58.243 -8.048 -4.421 -0.413 -1.714 C5   1P9 24 
1P9 C6  C6   C  0 1 N N N 66.882 59.577 -7.547 -5.053 -1.486 -0.866 C6   1P9 25 
1P9 O8  O8   O  0 1 N N N 66.282 60.428 -8.394 -4.909 -1.472 0.333  O8   1P9 26 
1P9 O7  O7   O  0 1 N N N 67.029 59.896 -6.394 -5.776 -2.459 -1.444 O7   1P9 27 
1P9 C3  C3   C  0 1 N N N 67.077 55.777 -7.910 -3.123 1.721  -1.661 C3   1P9 28 
1P9 C2  C2   C  0 1 N N N 67.073 54.577 -6.963 -2.469 2.760  -0.746 C2   1P9 29 
1P9 C1  C1   C  0 1 N N N 67.542 53.344 -7.744 -1.933 3.917  -1.591 C1   1P9 30 
1P9 H1  H1   H  0 1 N N N 61.010 61.577 -0.311 6.167  -1.017 -0.472 H1   1P9 31 
1P9 H2  H2   H  0 1 N N N 60.889 57.892 -1.753 3.190  -3.368 -1.460 H2   1P9 32 
1P9 H3  H3   H  0 1 N N N 62.334 57.879 -0.686 3.303  -3.585 0.314  H3   1P9 33 
1P9 H4  H4   H  0 1 N N N 62.467 62.752 -2.355 4.727  1.349  -0.092 H4   1P9 34 
1P9 H5  H5   H  0 1 N N N 64.352 59.898 -4.913 0.519  0.679  0.106  H5   1P9 35 
1P9 H6  H6   H  0 1 N N N 62.477 57.100 -3.729 0.473  -2.450 -1.210 H6   1P9 36 
1P9 H7  H7   H  0 1 N N N 64.076 57.186 -2.914 0.698  -2.795 0.521  H7   1P9 37 
1P9 H8  H8   H  0 1 N N N 64.835 57.230 -9.300 -3.988 0.689  2.181  H8   1P9 38 
1P9 H9  H9   H  0 1 N N N 62.466 57.444 -9.920 -3.181 0.143  4.439  H9   1P9 39 
1P9 H10 H10  H  0 1 N N N 60.746 57.741 -8.189 -1.097 -1.131 4.735  H10  1P9 40 
1P9 H11 H11  H  0 1 N N N 61.374 57.786 -5.808 0.191  -1.872 2.775  H11  1P9 41 
1P9 H12 H12  H  0 1 N N N 67.771 57.032 -6.308 -4.331 0.953  -0.051 H12  1P9 42 
1P9 H13 H13  H  0 1 N N N 66.919 58.050 -9.031 -5.198 0.125  -2.258 H13  1P9 43 
1P9 H14 H14  H  0 1 N N N 68.467 58.290 -8.152 -3.730 -0.869 -2.423 H14  1P9 44 
1P9 H15 H15  H  0 1 N N N 66.670 60.765 -6.257 -6.162 -3.125 -0.859 H15  1P9 45 
1P9 H16 H16  H  0 1 N N N 66.202 55.720 -8.574 -2.384 1.344  -2.367 H16  1P9 46 
1P9 H17 H17  H  0 1 N N N 67.997 55.761 -8.513 -3.945 2.184  -2.207 H17  1P9 47 
1P9 H18 H18  H  0 1 N N N 67.756 54.766 -6.121 -3.208 3.138  -0.040 H18  1P9 48 
1P9 H19 H19  H  0 1 N N N 66.056 54.409 -6.580 -1.647 2.297  -0.200 H19  1P9 49 
1P9 H20 H20  H  0 1 N N N 67.546 52.468 -7.079 -1.194 3.539  -2.298 H20  1P9 50 
1P9 H21 H21  H  0 1 N N N 66.858 53.162 -8.586 -2.755 4.380  -2.137 H21  1P9 51 
1P9 H22 H22  H  0 1 N N N 68.558 53.518 -8.128 -1.467 4.657  -0.940 H22  1P9 52 
# 
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 
1P9 C28 C29 DOUB Y N 1  
1P9 C28 C27 SING Y N 2  
1P9 C29 C30 SING Y N 3  
1P9 O8  C6  DOUB N N 4  
1P9 C5  C6  SING N N 5  
1P9 C5  C4  SING N N 6  
1P9 C3  C4  SING N N 7  
1P9 C3  C2  SING N N 8  
1P9 C27 C26 DOUB Y N 9  
1P9 C1  C2  SING N N 10 
1P9 C6  O7  SING N N 11 
1P9 C30 N9  SING N N 12 
1P9 C30 C25 DOUB Y N 13 
1P9 C4  N9  SING N N 14 
1P9 C26 C25 SING Y N 15 
1P9 N9  C10 SING N N 16 
1P9 C25 N12 SING N N 17 
1P9 C10 N12 SING N N 18 
1P9 C10 O11 DOUB N N 19 
1P9 N12 C13 SING N N 20 
1P9 BR1 C16 SING N N 21 
1P9 C15 C16 DOUB Y N 22 
1P9 C15 C14 SING Y N 23 
1P9 C16 C18 SING Y N 24 
1P9 C13 C14 SING N N 25 
1P9 C14 C24 DOUB Y N 26 
1P9 C18 C19 DOUB Y N 27 
1P9 C24 C19 SING Y N 28 
1P9 C24 C23 SING N N 29 
1P9 C19 N20 SING N N 30 
1P9 C23 C21 SING N N 31 
1P9 N20 C21 SING N N 32 
1P9 C21 O22 DOUB N N 33 
1P9 N20 H1  SING N N 34 
1P9 C23 H2  SING N N 35 
1P9 C23 H3  SING N N 36 
1P9 C18 H4  SING N N 37 
1P9 C15 H5  SING N N 38 
1P9 C13 H6  SING N N 39 
1P9 C13 H7  SING N N 40 
1P9 C29 H8  SING N N 41 
1P9 C28 H9  SING N N 42 
1P9 C27 H10 SING N N 43 
1P9 C26 H11 SING N N 44 
1P9 C4  H12 SING N N 45 
1P9 C5  H13 SING N N 46 
1P9 C5  H14 SING N N 47 
1P9 O7  H15 SING N N 48 
1P9 C3  H16 SING N N 49 
1P9 C3  H17 SING N N 50 
1P9 C2  H18 SING N N 51 
1P9 C2  H19 SING N N 52 
1P9 C1  H20 SING N N 53 
1P9 C1  H21 SING N N 54 
1P9 C1  H22 SING N N 55 
# 
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 
1P9 SMILES           ACDLabs              12.01 "O=C(O)CC(N2c1ccccc1N(C2=O)Cc4cc(Br)cc3NC(=O)Cc34)CCC"                                                                                                                           
1P9 InChI            InChI                1.03  "InChI=1S/C22H22BrN3O4/c1-2-5-15(10-21(28)29)26-19-7-4-3-6-18(19)25(22(26)30)12-13-8-14(23)9-17-16(13)11-20(27)24-17/h3-4,6-9,15H,2,5,10-12H2,1H3,(H,24,27)(H,28,29)/t15-/m0/s1" 
1P9 InChIKey         InChI                1.03  HGSJUJNYFCUFGB-HNNXBMFYSA-N                                                                                                                                                      
1P9 SMILES_CANONICAL CACTVS               3.370 "CCC[C@@H](CC(O)=O)N1C(=O)N(Cc2cc(Br)cc3NC(=O)Cc23)c4ccccc14"                                                                                                                    
1P9 SMILES           CACTVS               3.370 "CCC[CH](CC(O)=O)N1C(=O)N(Cc2cc(Br)cc3NC(=O)Cc23)c4ccccc14"                                                                                                                      
1P9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC[C@@H](CC(=O)O)N1c2ccccc2N(C1=O)Cc3cc(cc4c3CC(=O)N4)Br"                                                                                                                      
1P9 SMILES           "OpenEye OEToolkits" 1.7.6 "CCCC(CC(=O)O)N1c2ccccc2N(C1=O)Cc3cc(cc4c3CC(=O)N4)Br"                                                                                                                           
# 
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 
1P9 "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-3-{3-[(6-bromo-2-oxo-2,3-dihydro-1H-indol-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl}hexanoic acid"     
1P9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-[3-[(6-bromanyl-2-oxidanylidene-1,3-dihydroindol-4-yl)methyl]-2-oxidanylidene-benzimidazol-1-yl]hexanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1P9 "Create component" 2013-04-19 RCSB 
1P9 "Initial release"  2013-05-29 RCSB 
# 
