data_MMG # _chem_comp.id MMG _chem_comp.name "4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H14 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-14 _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 314.337 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MMG _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 3HDM _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 MMG C4 C4 C 0 1 Y N N 39.020 29.899 66.585 4.944 -0.866 0.097 C4 MMG 1 MMG C5 C5 C 0 1 Y N N 36.662 30.073 66.551 2.897 -2.139 0.106 C5 MMG 2 MMG C6 C6 C 0 1 Y N N 34.276 35.729 70.339 -1.946 -0.090 -0.963 C6 MMG 3 MMG C7 C7 C 0 1 Y N N 34.084 34.098 68.618 -2.933 1.187 0.840 C7 MMG 4 MMG C8 C8 C 0 1 Y N N 33.044 36.245 70.006 -3.014 -0.941 -0.947 C8 MMG 5 MMG C10 C10 C 0 1 Y N N 36.846 32.262 68.408 1.374 0.314 -0.001 C10 MMG 6 MMG C13 C13 C 0 1 Y N N 37.868 30.454 67.103 3.551 -0.909 0.075 C13 MMG 7 MMG C15 C15 C 0 1 Y N N 32.341 35.675 68.971 -4.056 -0.737 -0.036 C15 MMG 8 MMG C17 C17 C 0 1 Y N N 36.931 33.124 69.487 0.690 1.527 -0.053 C17 MMG 9 MMG C20 C20 C 0 1 N N N 31.033 36.238 68.624 -5.209 -1.655 -0.017 C20 MMG 10 MMG C1 C1 C 0 1 Y N N 37.768 28.627 65.012 5.013 -3.258 0.166 C1 MMG 11 MMG C2 C2 C 0 1 Y N N 38.978 28.993 65.550 5.668 -2.040 0.143 C2 MMG 12 MMG C3 C3 C 0 1 Y N N 36.606 29.170 65.513 3.631 -3.307 0.157 C3 MMG 13 MMG C9 C9 C 0 1 Y N N 32.849 34.605 68.270 -4.002 0.338 0.858 C9 MMG 14 MMG C11 C11 C 0 1 Y N N 36.756 34.636 71.152 -0.774 3.257 -0.134 C11 MMG 15 MMG C12 C12 C 0 1 Y N N 38.979 31.445 69.067 3.416 1.587 -0.010 C12 MMG 16 MMG C14 C14 C 0 1 Y N N 34.806 34.656 69.654 -1.890 0.980 -0.067 C14 MMG 17 MMG C16 C16 C 0 1 Y N N 37.906 31.402 68.200 2.767 0.350 0.021 C16 MMG 18 MMG C18 C18 C 0 1 Y N N 36.099 34.136 70.048 -0.733 1.901 -0.085 C18 MMG 19 MMG C19 C19 C 0 1 Y N N 38.066 33.050 70.273 1.413 2.733 -0.087 C19 MMG 20 MMG N21 N21 N 0 1 Y N N 37.941 33.967 71.271 0.495 3.756 -0.136 N21 MMG 21 MMG N22 N22 N 0 1 Y N N 39.121 32.249 70.129 2.740 2.713 -0.069 N22 MMG 22 MMG O23 O23 O 0 1 N N N 30.707 35.822 67.376 -5.255 -2.589 -0.793 O23 MMG 23 MMG O24 O24 O 0 1 N N N 30.378 36.966 69.357 -6.212 -1.459 0.861 O24 MMG 24 MMG H4 H4 H 0 1 N N N 39.976 30.182 67.001 5.456 0.085 0.074 H4 MMG 25 MMG H5 H5 H 0 1 N N N 35.745 30.491 66.940 1.818 -2.178 0.089 H5 MMG 26 MMG H6 H6 H 0 1 N N N 34.836 36.171 71.149 -1.141 -0.247 -1.666 H6 MMG 27 MMG H7 H7 H 0 1 N N N 34.490 33.257 68.075 -2.889 2.015 1.533 H7 MMG 28 MMG H8 H8 H 0 1 N N N 32.636 37.085 70.549 -3.055 -1.770 -1.638 H8 MMG 29 MMG H10 H10 H 0 1 N N N 35.986 32.262 67.755 0.841 -0.624 0.025 H10 MMG 30 MMG H1 H1 H 0 1 N N N 37.728 27.916 64.200 5.584 -4.174 0.206 H1 MMG 31 MMG H2 H2 H 0 1 N N N 39.893 28.571 65.162 6.747 -2.007 0.160 H2 MMG 32 MMG H3 H3 H 0 1 N N N 35.652 28.888 65.092 3.125 -4.261 0.176 H3 MMG 33 MMG H9 H9 H 0 1 N N N 32.288 34.168 67.458 -4.807 0.498 1.559 H9 MMG 34 MMG H11 H11 H 0 1 N N N 36.398 35.417 71.806 -1.676 3.850 -0.167 H11 MMG 35 MMG H12 H12 H 0 1 N N N 39.789 30.759 68.868 4.496 1.618 0.003 H12 MMG 36 MMG HO24 HO24 H 0 0 N N N 29.573 37.215 68.919 -6.947 -2.087 0.836 HO24 MMG 37 MMG HN21 HN21 H 0 0 N N N 38.619 34.128 71.988 0.718 4.700 -0.167 HN21 MMG 38 # 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 MMG C2 C4 DOUB Y N 1 MMG C4 C13 SING Y N 2 MMG C4 H4 SING N N 3 MMG C3 C5 SING Y N 4 MMG C5 C13 DOUB Y N 5 MMG C5 H5 SING N N 6 MMG C14 C6 DOUB Y N 7 MMG C8 C6 SING Y N 8 MMG C6 H6 SING N N 9 MMG C9 C7 DOUB Y N 10 MMG C7 C14 SING Y N 11 MMG C7 H7 SING N N 12 MMG C15 C8 DOUB Y N 13 MMG C8 H8 SING N N 14 MMG C16 C10 DOUB Y N 15 MMG C10 C17 SING Y N 16 MMG C10 H10 SING N N 17 MMG C13 C16 SING Y N 18 MMG C9 C15 SING Y N 19 MMG C20 C15 SING N N 20 MMG C17 C18 SING Y N 21 MMG C17 C19 DOUB Y N 22 MMG O23 C20 DOUB N N 23 MMG C20 O24 SING N N 24 MMG C1 C3 DOUB Y N 25 MMG C1 C2 SING Y N 26 MMG C1 H1 SING N N 27 MMG C2 H2 SING N N 28 MMG C3 H3 SING N N 29 MMG C9 H9 SING N N 30 MMG C18 C11 DOUB Y N 31 MMG C11 N21 SING Y N 32 MMG C11 H11 SING N N 33 MMG C16 C12 SING Y N 34 MMG C12 N22 DOUB Y N 35 MMG C12 H12 SING N N 36 MMG C14 C18 SING Y N 37 MMG N22 C19 SING Y N 38 MMG C19 N21 SING Y N 39 MMG O24 HO24 SING N N 40 MMG N21 HN21 SING N N 41 # 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 MMG SMILES ACDLabs 10.04 "O=C(O)c4ccc(c2c1cc(cnc1nc2)c3ccccc3)cc4" MMG SMILES_CANONICAL CACTVS 3.341 "OC(=O)c1ccc(cc1)c2c[nH]c3ncc(cc23)c4ccccc4" MMG SMILES CACTVS 3.341 "OC(=O)c1ccc(cc1)c2c[nH]c3ncc(cc23)c4ccccc4" MMG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cc3c(c[nH]c3nc2)c4ccc(cc4)C(=O)O" MMG SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2cc3c(c[nH]c3nc2)c4ccc(cc4)C(=O)O" MMG InChI InChI 1.03 "InChI=1S/C20H14N2O2/c23-20(24)15-8-6-14(7-9-15)18-12-22-19-17(18)10-16(11-21-19)13-4-2-1-3-5-13/h1-12H,(H,21,22)(H,23,24)" MMG InChIKey InChI 1.03 KSFDVNIKNYXUIP-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 MMG "SYSTEMATIC NAME" ACDLabs 10.04 "4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid" MMG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(5-phenyl-1H-pyrrolo[5,4-b]pyridin-3-yl)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 MMG "Create component" 2009-05-14 RCSB MMG "Modify aromatic_flag" 2011-06-04 RCSB MMG "Modify descriptor" 2011-06-04 RCSB #