data_87V # _chem_comp.id 87V _chem_comp.name 2-methyl-5-phenyl-1H-pyrrole-3-carboxamide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-11 _chem_comp.pdbx_modified_date 2017-06-09 _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 200.236 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 87V _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 5UET _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 87V C4 C1 C 0 1 Y N N 16.754 11.656 -2.091 -2.343 1.275 -0.003 C4 87V 1 87V C5 C2 C 0 1 Y N N 17.126 9.690 -0.790 -2.663 -1.117 -0.002 C5 87V 2 87V C6 C3 C 0 1 Y N N 13.972 11.772 -0.873 0.590 0.776 -0.001 C6 87V 3 87V C7 C4 C 0 1 Y N N 16.288 10.715 -1.191 -1.809 -0.014 -0.002 C7 87V 4 87V C8 C5 C 0 1 Y N N 12.782 11.375 -0.211 1.862 0.147 0.000 C8 87V 5 87V C10 C6 C 0 1 Y N N 13.045 10.141 0.353 1.637 -1.213 0.001 C10 87V 6 87V C1 C7 C 0 1 Y N N 18.871 10.553 -2.175 -4.553 0.353 0.007 C1 87V 7 87V C2 C8 C 0 1 Y N N 18.043 11.580 -2.579 -3.711 1.451 0.001 C2 87V 8 87V C3 C9 C 0 1 Y N N 18.413 9.606 -1.282 -4.030 -0.927 -0.004 C3 87V 9 87V C9 C10 C 0 1 Y N N 14.930 10.798 -0.701 -0.343 -0.210 -0.000 C9 87V 10 87V C11 C11 C 0 1 N N N 11.540 12.106 -0.158 3.172 0.819 -0.000 C11 87V 11 87V C12 C12 C 0 1 N N N 12.235 9.205 1.156 2.698 -2.283 0.002 C12 87V 12 87V N13 N1 N 0 1 Y N N 14.337 9.823 0.049 0.305 -1.421 0.001 N13 87V 13 87V N14 N2 N 0 1 N N N 11.505 13.135 -1.062 3.240 2.165 -0.000 N14 87V 14 87V O15 O1 O 0 1 N N N 10.625 11.834 0.605 4.194 0.159 0.000 O15 87V 15 87V H1 H1 H 0 1 N N N 16.105 12.456 -2.414 -1.687 2.133 -0.003 H1 87V 16 87V H2 H2 H 0 1 N N N 16.771 8.951 -0.087 -2.256 -2.117 -0.002 H2 87V 17 87V H3 H3 H 0 1 N N N 14.105 12.691 -1.424 0.400 1.839 0.002 H3 87V 18 87V H4 H4 H 0 1 N N N 19.879 10.490 -2.558 -5.624 0.497 0.006 H4 87V 19 87V H5 H5 H 0 1 N N N 18.403 12.323 -3.276 -4.126 2.448 0.000 H5 87V 20 87V H6 H6 H 0 1 N N N 19.060 8.800 -0.969 -4.692 -1.780 -0.014 H6 87V 21 87V H7 H7 H 0 1 N N N 11.713 8.505 0.488 2.953 -2.541 1.030 H7 87V 22 87V H8 H8 H 0 1 N N N 12.892 8.642 1.836 2.322 -3.168 -0.512 H8 87V 23 87V H9 H9 H 0 1 N N N 11.497 9.770 1.744 3.586 -1.915 -0.512 H9 87V 24 87V H10 H10 H 0 1 N N N 14.792 8.981 0.339 -0.128 -2.289 0.001 H10 87V 25 87V H11 H11 H 0 1 N N N 10.695 13.717 -1.125 2.425 2.691 -0.001 H11 87V 26 87V H12 H12 H 0 1 N N N 12.290 13.304 -1.658 4.103 2.607 -0.000 H12 87V 27 # 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 87V C2 C1 DOUB Y N 1 87V C2 C4 SING Y N 2 87V C1 C3 SING Y N 3 87V C4 C7 DOUB Y N 4 87V C3 C5 DOUB Y N 5 87V C7 C5 SING Y N 6 87V C7 C9 SING N N 7 87V N14 C11 SING N N 8 87V C6 C9 DOUB Y N 9 87V C6 C8 SING Y N 10 87V C9 N13 SING Y N 11 87V C8 C11 SING N N 12 87V C8 C10 DOUB Y N 13 87V C11 O15 DOUB N N 14 87V N13 C10 SING Y N 15 87V C10 C12 SING N N 16 87V C4 H1 SING N N 17 87V C5 H2 SING N N 18 87V C6 H3 SING N N 19 87V C1 H4 SING N N 20 87V C2 H5 SING N N 21 87V C3 H6 SING N N 22 87V C12 H7 SING N N 23 87V C12 H8 SING N N 24 87V C12 H9 SING N N 25 87V N13 H10 SING N N 26 87V N14 H11 SING N N 27 87V N14 H12 SING N N 28 # 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 87V SMILES ACDLabs 12.01 "c1c(cccc1)c2cc(C(=O)N)c(C)n2" 87V InChI InChI 1.03 "InChI=1S/C12H12N2O/c1-8-10(12(13)15)7-11(14-8)9-5-3-2-4-6-9/h2-7,14H,1H3,(H2,13,15)" 87V InChIKey InChI 1.03 CJXRIVBNRCQKLJ-UHFFFAOYSA-N 87V SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]c(cc1C(N)=O)c2ccccc2" 87V SMILES CACTVS 3.385 "Cc1[nH]c(cc1C(N)=O)c2ccccc2" 87V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cc([nH]1)c2ccccc2)C(=O)N" 87V SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cc([nH]1)c2ccccc2)C(=O)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 87V "SYSTEMATIC NAME" ACDLabs 12.01 2-methyl-5-phenyl-1H-pyrrole-3-carboxamide 87V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-methyl-5-phenyl-1~{H}-pyrrole-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 87V "Create component" 2017-01-11 RCSB 87V "Initial release" 2017-06-14 RCSB #