data_7Z5 # _chem_comp.id 7Z5 _chem_comp.name "5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 313.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7Z5 _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 3KVL _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 7Z5 CAA CAA C 0 1 Y N N -4.240 36.607 -3.568 -1.398 1.355 -0.187 CAA 7Z5 1 7Z5 CAB CAB C 0 1 Y N N -4.058 37.242 -2.342 -1.821 0.018 -0.144 CAB 7Z5 2 7Z5 CAC CAC C 0 1 Y N N -4.991 35.437 -3.642 -0.110 1.686 0.240 CAC 7Z5 3 7Z5 CAD CAD C 0 1 N N N -3.639 37.197 -4.847 -2.305 2.403 -0.686 CAD 7Z5 4 7Z5 CAE CAE C 0 1 Y N N -4.639 36.694 -1.199 -0.959 -0.965 0.322 CAE 7Z5 5 7Z5 NAF NAF N 0 1 N N N -3.324 38.353 -2.296 -3.106 -0.323 -0.567 NAF 7Z5 6 7Z5 CAG CAG C 0 1 Y N N -5.573 34.889 -2.503 0.739 0.695 0.702 CAG 7Z5 7 7Z5 OAH OAH O 0 1 N N N -3.850 36.597 -5.924 -3.389 2.101 -1.145 OAH 7Z5 8 7Z5 OAI OAI O 0 1 N N N -2.972 38.250 -4.755 -1.933 3.697 -0.634 OAI 7Z5 9 7Z5 CAJ CAJ C 0 1 Y N N -5.392 35.526 -1.278 0.312 -0.629 0.742 CAJ 7Z5 10 7Z5 CAK CAK C 0 1 N N N -3.062 39.049 -1.191 -3.779 -1.313 0.052 CAK 7Z5 11 7Z5 NAL NAL N 0 1 N N N -6.322 33.790 -2.596 2.030 1.025 1.130 NAL 7Z5 12 7Z5 CAM CAM C 0 1 N N N -2.196 40.291 -1.410 -5.116 -1.762 -0.479 CAM 7Z5 13 7Z5 OAN OAN O 0 1 N N N -3.460 38.753 -0.065 -3.309 -1.842 1.037 OAN 7Z5 14 7Z5 CAO CAO C 0 1 N N N -6.049 32.657 -1.697 2.930 -0.023 1.620 CAO 7Z5 15 7Z5 CAP CAP C 0 1 N N N -7.393 33.766 -3.605 2.481 2.418 1.089 CAP 7Z5 16 7Z5 CAQ CAQ C 0 1 N N N -0.712 39.926 -1.477 -5.662 -2.888 0.400 CAQ 7Z5 17 7Z5 CAR CAR C 0 1 Y N N -7.272 32.364 -0.825 3.726 -0.579 0.468 CAR 7Z5 18 7Z5 CAS CAS C 0 1 Y N N -8.460 31.925 -1.400 3.245 -1.654 -0.264 CAS 7Z5 19 7Z5 CAT CAT C 0 1 Y N N -7.222 32.549 0.553 4.943 -0.021 0.124 CAT 7Z5 20 7Z5 CAU CAU C 0 1 Y N N -9.563 31.687 -0.585 4.012 -2.133 -1.315 CAU 7Z5 21 7Z5 NAV NAV N 0 1 Y N N -8.290 32.312 1.296 5.646 -0.502 -0.882 NAV 7Z5 22 7Z5 CAW CAW C 0 1 Y N N -9.437 31.896 0.784 5.222 -1.527 -1.597 CAW 7Z5 23 7Z5 HAC HAC H 0 1 N N N -5.124 34.948 -4.596 0.223 2.713 0.209 HAC 7Z5 24 7Z5 HAE HAE H 0 1 N N N -4.504 37.180 -0.244 -1.283 -1.994 0.357 HAE 7Z5 25 7Z5 HNAF HNAF H 0 0 N N N -2.941 38.690 -3.156 -3.514 0.152 -1.308 HNAF 7Z5 26 7Z5 HOAI HOAI H 0 0 N N N -2.664 38.506 -5.616 -2.562 4.349 -0.974 HOAI 7Z5 27 7Z5 HAJ HAJ H 0 1 N N N -5.838 35.112 -0.386 0.979 -1.398 1.104 HAJ 7Z5 28 7Z5 HAM HAM H 0 1 N N N -2.489 40.767 -2.357 -5.812 -0.923 -0.468 HAM 7Z5 29 7Z5 HAMA HAMA H 0 0 N N N -2.354 40.988 -0.573 -4.998 -2.122 -1.501 HAMA 7Z5 30 7Z5 HAO HAO H 0 1 N N N -5.812 31.767 -2.299 3.608 0.399 2.361 HAO 7Z5 31 7Z5 HAOA HAOA H 0 0 N N N -5.195 32.906 -1.050 2.344 -0.821 2.076 HAOA 7Z5 32 7Z5 HAP HAP H 0 1 N N N -7.918 32.801 -3.560 2.240 2.906 2.033 HAP 7Z5 33 7Z5 HAPA HAPA H 0 0 N N N -8.105 34.580 -3.403 3.559 2.446 0.930 HAPA 7Z5 34 7Z5 HAPB HAPB H 0 0 N N N -6.957 33.900 -4.606 1.980 2.938 0.272 HAPB 7Z5 35 7Z5 HAQ HAQ H 0 1 N N N -0.116 40.837 -1.635 -5.779 -2.528 1.422 HAQ 7Z5 36 7Z5 HAQA HAQA H 0 0 N N N -0.409 39.449 -0.533 -6.629 -3.213 0.016 HAQA 7Z5 37 7Z5 HAQB HAQB H 0 0 N N N -0.543 39.229 -2.311 -4.966 -3.727 0.389 HAQB 7Z5 38 7Z5 HAS HAS H 0 1 N N N -8.526 31.771 -2.467 2.296 -2.108 -0.021 HAS 7Z5 39 7Z5 HAT HAT H 0 1 N N N -6.308 32.887 1.018 5.322 0.820 0.686 HAT 7Z5 40 7Z5 HAU HAU H 0 1 N N N -10.497 31.347 -1.007 3.669 -2.969 -1.906 HAU 7Z5 41 7Z5 HAW HAW H 0 1 N N N -10.281 31.718 1.434 5.826 -1.894 -2.413 HAW 7Z5 42 # 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 7Z5 CAD CAA SING N N 1 7Z5 CAC CAA DOUB Y N 2 7Z5 CAA CAB SING Y N 3 7Z5 CAB NAF SING N N 4 7Z5 CAB CAE DOUB Y N 5 7Z5 CAC CAG SING Y N 6 7Z5 CAC HAC SING N N 7 7Z5 OAH CAD DOUB N N 8 7Z5 CAD OAI SING N N 9 7Z5 CAJ CAE SING Y N 10 7Z5 CAE HAE SING N N 11 7Z5 NAF CAK SING N N 12 7Z5 NAF HNAF SING N N 13 7Z5 NAL CAG SING N N 14 7Z5 CAG CAJ DOUB Y N 15 7Z5 OAI HOAI SING N N 16 7Z5 CAJ HAJ SING N N 17 7Z5 CAM CAK SING N N 18 7Z5 CAK OAN DOUB N N 19 7Z5 CAP NAL SING N N 20 7Z5 NAL CAO SING N N 21 7Z5 CAQ CAM SING N N 22 7Z5 CAM HAM SING N N 23 7Z5 CAM HAMA SING N N 24 7Z5 CAO CAR SING N N 25 7Z5 CAO HAO SING N N 26 7Z5 CAO HAOA SING N N 27 7Z5 CAP HAP SING N N 28 7Z5 CAP HAPA SING N N 29 7Z5 CAP HAPB SING N N 30 7Z5 CAQ HAQ SING N N 31 7Z5 CAQ HAQA SING N N 32 7Z5 CAQ HAQB SING N N 33 7Z5 CAS CAR DOUB Y N 34 7Z5 CAR CAT SING Y N 35 7Z5 CAS CAU SING Y N 36 7Z5 CAS HAS SING N N 37 7Z5 CAT NAV DOUB Y N 38 7Z5 CAT HAT SING N N 39 7Z5 CAU CAW DOUB Y N 40 7Z5 CAU HAU SING N N 41 7Z5 CAW NAV SING Y N 42 7Z5 CAW HAW 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 7Z5 SMILES_CANONICAL CACTVS 3.352 "CCC(=O)Nc1ccc(cc1C(O)=O)N(C)Cc2cccnc2" 7Z5 SMILES CACTVS 3.352 "CCC(=O)Nc1ccc(cc1C(O)=O)N(C)Cc2cccnc2" 7Z5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCC(=O)Nc1ccc(cc1C(=O)O)N(C)Cc2cccnc2" 7Z5 SMILES "OpenEye OEToolkits" 1.7.0 "CCC(=O)Nc1ccc(cc1C(=O)O)N(C)Cc2cccnc2" 7Z5 InChI InChI 1.03 "InChI=1S/C17H19N3O3/c1-3-16(21)19-15-7-6-13(9-14(15)17(22)23)20(2)11-12-5-4-8-18-10-12/h4-10H,3,11H2,1-2H3,(H,19,21)(H,22,23)" 7Z5 InChIKey InChI 1.03 GXDVHWJUYDHZKB-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 7Z5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-[methyl(pyridin-3-ylmethyl)amino]-2-(propanoylamino)benzoic 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 7Z5 "Create component" 2009-12-03 RCSB 7Z5 "Modify aromatic_flag" 2011-06-04 RCSB 7Z5 "Modify descriptor" 2011-06-04 RCSB #