data_7M5 # _chem_comp.id 7M5 _chem_comp.name "4-pyridin-3-ylpyrrolo[1,2-a]quinoxaline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-18 _chem_comp.pdbx_modified_date 2016-12-22 _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 245.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7M5 _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 5MFP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7M5 C11 C1 C 0 1 Y N N 114.716 27.991 -23.121 1.573 1.130 0.069 C11 7M5 1 7M5 C12 C2 C 0 1 Y N N 114.436 28.856 -24.200 2.377 2.276 0.137 C12 7M5 2 7M5 C14 C3 C 0 1 Y N N 114.082 30.176 -23.928 3.747 2.155 0.134 C14 7M5 3 7M5 C16 C4 C 0 1 Y N N 113.720 30.548 -22.643 4.342 0.904 0.063 C16 7M5 4 7M5 C18 C5 C 0 1 Y N N 114.097 29.760 -21.556 3.567 -0.235 -0.005 C18 7M5 5 7M5 C20 C6 C 0 1 Y N N 114.532 28.452 -21.795 2.182 -0.134 -0.002 C20 7M5 6 7M5 C21 C7 C 0 1 Y N N 115.871 24.554 -22.781 -2.032 0.363 0.027 C21 7M5 7 7M5 C22 C8 C 0 1 Y N N 115.111 23.479 -22.341 -2.858 -0.623 0.578 C22 7M5 8 7M5 N28 N1 N 0 1 Y N N 117.245 23.057 -24.074 -3.926 1.659 -0.505 N28 7M5 9 7M5 C29 C9 C 0 1 Y N N 116.921 24.300 -23.655 -2.618 1.509 -0.511 C29 7M5 10 7M5 C26 C10 C 0 1 Y N N 116.499 22.051 -23.602 -4.730 0.744 0.003 C26 7M5 11 7M5 C24 C11 C 0 1 Y N N 115.443 22.227 -22.722 -4.227 -0.418 0.560 C24 7M5 12 7M5 C09 C12 C 0 1 Y N N 115.485 25.913 -22.401 -0.561 0.196 0.020 C09 7M5 13 7M5 C06 C13 C 0 1 Y N N 115.302 26.248 -21.017 0.023 -1.144 -0.065 C06 7M5 14 7M5 C07 C14 C 0 1 Y N N 115.529 25.624 -19.865 -0.522 -2.406 -0.148 C07 7M5 15 7M5 C02 C15 C 0 1 Y N N 115.176 26.438 -18.671 0.544 -3.311 -0.204 C02 7M5 16 7M5 C03 C16 C 0 1 Y N N 114.766 27.762 -19.292 1.697 -2.601 -0.145 C03 7M5 17 7M5 N05 N2 N 0 1 Y N N 114.852 27.559 -20.747 1.397 -1.280 -0.070 N05 7M5 18 7M5 N10 N3 N 0 1 Y N N 115.175 26.708 -23.391 0.222 1.251 0.079 N10 7M5 19 7M5 H1 H1 H 0 1 N N N 114.495 28.501 -25.218 1.921 3.253 0.192 H1 7M5 20 7M5 H2 H2 H 0 1 N N N 114.090 30.910 -24.720 4.364 3.040 0.186 H2 7M5 21 7M5 H3 H3 H 0 1 N N N 113.146 31.449 -22.483 5.419 0.821 0.060 H3 7M5 22 7M5 H4 H4 H 0 1 N N N 114.054 30.151 -20.550 4.037 -1.206 -0.060 H4 7M5 23 7M5 H5 H5 H 0 1 N N N 114.259 23.643 -21.698 -2.438 -1.520 1.007 H5 7M5 24 7M5 H6 H6 H 0 1 N N N 117.505 25.134 -24.016 -1.993 2.280 -0.937 H6 7M5 25 7M5 H7 H7 H 0 1 N N N 116.733 21.047 -23.925 -5.797 0.907 -0.012 H7 7M5 26 7M5 H8 H8 H 0 1 N N N 114.894 21.376 -22.347 -4.895 -1.159 0.973 H8 7M5 27 7M5 H9 H9 H 0 1 N N N 115.931 24.623 -19.802 -1.573 -2.652 -0.167 H9 7M5 28 7M5 H10 H10 H 0 1 N N N 115.204 26.159 -17.628 0.462 -4.386 -0.273 H10 7M5 29 7M5 H11 H11 H 0 1 N N N 114.473 28.663 -18.774 2.693 -3.018 -0.167 H11 7M5 30 # 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 7M5 C12 C14 DOUB Y N 1 7M5 C12 C11 SING Y N 2 7M5 N28 C29 DOUB Y N 3 7M5 N28 C26 SING Y N 4 7M5 C14 C16 SING Y N 5 7M5 C29 C21 SING Y N 6 7M5 C26 C24 DOUB Y N 7 7M5 N10 C11 SING Y N 8 7M5 N10 C09 DOUB Y N 9 7M5 C11 C20 DOUB Y N 10 7M5 C21 C09 SING N N 11 7M5 C21 C22 DOUB Y N 12 7M5 C24 C22 SING Y N 13 7M5 C16 C18 DOUB Y N 14 7M5 C09 C06 SING Y N 15 7M5 C20 C18 SING Y N 16 7M5 C20 N05 SING Y N 17 7M5 C06 N05 SING Y N 18 7M5 C06 C07 DOUB Y N 19 7M5 N05 C03 SING Y N 20 7M5 C07 C02 SING Y N 21 7M5 C03 C02 DOUB Y N 22 7M5 C12 H1 SING N N 23 7M5 C14 H2 SING N N 24 7M5 C16 H3 SING N N 25 7M5 C18 H4 SING N N 26 7M5 C22 H5 SING N N 27 7M5 C29 H6 SING N N 28 7M5 C26 H7 SING N N 29 7M5 C24 H8 SING N N 30 7M5 C07 H9 SING N N 31 7M5 C02 H10 SING N N 32 7M5 C03 H11 SING N N 33 # 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 7M5 InChI InChI 1.03 "InChI=1S/C16H11N3/c1-2-7-14-13(6-1)18-16(12-5-3-9-17-11-12)15-8-4-10-19(14)15/h1-11H" 7M5 InChIKey InChI 1.03 YYLFSLFSCWVKLI-UHFFFAOYSA-N 7M5 SMILES_CANONICAL CACTVS 3.385 "c1ccc2n3cccc3c(nc2c1)c4cccnc4" 7M5 SMILES CACTVS 3.385 "c1ccc2n3cccc3c(nc2c1)c4cccnc4" 7M5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(c3n2ccc3)c4cccnc4" 7M5 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(c3n2ccc3)c4cccnc4" # 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 7M5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-pyridin-3-ylpyrrolo[1,2-a]quinoxaline" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7M5 "Create component" 2016-11-18 EBI 7M5 "Initial release" 2016-12-28 RCSB #