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 #