data_4QW # _chem_comp.id 4QW _chem_comp.name "3-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-dihydro-2H-pyrrol-5-yl}pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-13 _chem_comp.pdbx_modified_date 2016-05-06 _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 238.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4QW _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 4ZR6 _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 4QW C10 C1 C 0 1 N N N 5.037 -28.464 9.673 -0.380 3.294 -0.176 C10 4QW 1 4QW C13 C2 C 0 1 Y N N 4.416 -26.653 12.935 -2.260 0.086 -0.052 C13 4QW 2 4QW C15 C3 C 0 1 Y N N 2.875 -26.739 14.759 -2.923 -2.153 -0.553 C15 4QW 3 4QW C01 C4 C 0 1 N N N 8.045 -24.424 8.133 2.606 -2.788 0.108 C01 4QW 4 4QW N02 N1 N 0 1 Y N N 6.716 -23.953 8.378 3.074 -1.400 0.083 N02 4QW 5 4QW C03 C5 C 0 1 Y N N 6.033 -23.096 7.593 4.356 -0.988 0.038 C03 4QW 6 4QW N04 N2 N 0 1 Y N N 4.832 -22.877 8.119 4.392 0.320 0.026 N04 4QW 7 4QW C05 C6 C 0 1 Y N N 4.736 -23.582 9.256 3.149 0.805 0.062 C05 4QW 8 4QW C06 C7 C 0 1 Y N N 5.941 -24.248 9.427 2.283 -0.268 0.093 C06 4QW 9 4QW C07 C8 C 0 1 N N N 6.259 -25.173 10.582 0.822 -0.217 0.132 C07 4QW 10 4QW C08 C9 C 0 1 N N N 5.713 -26.419 10.548 0.184 0.970 0.016 C08 4QW 11 4QW C09 C10 C 0 1 N N N 5.324 -27.043 9.284 0.824 2.343 -0.046 C09 4QW 12 4QW N11 N3 N 0 1 N N N 4.409 -28.319 10.978 -1.569 2.439 -0.180 N11 4QW 13 4QW C12 C11 C 0 1 N N N 4.763 -27.036 11.517 -1.261 1.182 -0.076 C12 4QW 14 4QW C14 C12 C 0 1 Y N N 3.191 -27.062 13.454 -1.958 -1.162 -0.605 C14 4QW 15 4QW C16 C13 C 0 1 Y N N 3.786 -26.003 15.515 -4.143 -1.880 0.039 C16 4QW 16 4QW N17 N4 N 0 1 Y N N 4.946 -25.601 14.994 -4.399 -0.692 0.552 N17 4QW 17 4QW C18 C14 C 0 1 Y N N 5.281 -25.926 13.734 -3.513 0.282 0.526 C18 4QW 18 4QW H102 H1 H 0 0 N N N 4.354 -28.941 8.955 -0.412 3.978 0.672 H102 4QW 19 4QW H101 H2 H 0 0 N N N 5.965 -29.051 9.742 -0.318 3.855 -1.109 H101 4QW 20 4QW H151 H3 H 0 0 N N N 1.935 -27.052 15.188 -2.726 -3.129 -0.971 H151 4QW 21 4QW H011 H4 H 0 0 N N N 8.345 -25.111 8.938 2.547 -3.170 -0.911 H011 4QW 22 4QW H012 H5 H 0 0 N N N 8.074 -24.953 7.169 3.304 -3.396 0.684 H012 4QW 23 4QW H013 H6 H 0 0 N N N 8.737 -23.570 8.103 1.620 -2.831 0.570 H013 4QW 24 4QW H031 H7 H 0 0 N N N 6.404 -22.656 6.679 5.220 -1.635 0.016 H031 4QW 25 4QW H051 H8 H 0 0 N N N 3.881 -23.623 9.915 2.872 1.849 0.062 H051 4QW 26 4QW H071 H9 H 0 0 N N N 6.892 -24.858 11.398 0.253 -1.126 0.254 H071 4QW 27 4QW H092 H12 H 0 0 N N N 6.143 -26.993 8.552 1.474 2.425 -0.917 H092 4QW 28 4QW H091 H13 H 0 0 N N N 4.428 -26.561 8.866 1.379 2.549 0.869 H091 4QW 29 4QW H141 H17 H 0 0 N N N 2.498 -27.624 12.845 -0.998 -1.348 -1.062 H141 4QW 30 4QW H161 H18 H 0 0 N N N 3.549 -25.754 16.539 -4.898 -2.651 0.081 H161 4QW 31 4QW H181 H19 H 0 0 N N N 6.237 -25.616 13.340 -3.759 1.241 0.958 H181 4QW 32 # 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 4QW C03 N04 DOUB Y N 1 4QW C03 N02 SING Y N 2 4QW N04 C05 SING Y N 3 4QW C01 N02 SING N N 4 4QW N02 C06 SING Y N 5 4QW C05 C06 DOUB Y N 6 4QW C09 C10 SING N N 7 4QW C09 C08 SING N N 8 4QW C06 C07 SING N N 9 4QW C10 N11 SING N N 10 4QW C08 C07 DOUB N E 11 4QW C08 C12 SING N N 12 4QW N11 C12 DOUB N N 13 4QW C12 C13 SING N N 14 4QW C13 C14 DOUB Y N 15 4QW C13 C18 SING Y N 16 4QW C14 C15 SING Y N 17 4QW C18 N17 DOUB Y N 18 4QW C15 C16 DOUB Y N 19 4QW N17 C16 SING Y N 20 4QW C10 H102 SING N N 21 4QW C10 H101 SING N N 22 4QW C15 H151 SING N N 23 4QW C01 H011 SING N N 24 4QW C01 H012 SING N N 25 4QW C01 H013 SING N N 26 4QW C03 H031 SING N N 27 4QW C05 H051 SING N N 28 4QW C07 H071 SING N N 29 4QW C09 H092 SING N N 30 4QW C09 H091 SING N N 31 4QW C14 H141 SING N N 32 4QW C16 H161 SING N N 33 4QW C18 H181 SING N N 34 # 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 4QW SMILES ACDLabs 12.01 "C3N=C(c1cccnc1)C(=[C@H]c2n(C)cnc2)C3" 4QW InChI InChI 1.03 "InChI=1S/C14H14N4/c1-18-10-16-9-13(18)7-11-4-6-17-14(11)12-3-2-5-15-8-12/h2-3,5,7-10H,4,6H2,1H3/b11-7+" 4QW InChIKey InChI 1.03 JNBFHHNJEVTWBO-YRNVUSSQSA-N 4QW SMILES_CANONICAL CACTVS 3.385 Cn1cncc1\C=C2/CCN=C2c3cccnc3 4QW SMILES CACTVS 3.385 Cn1cncc1C=C2CCN=C2c3cccnc3 4QW SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 Cn1cncc1/C=C/2\CCN=C2c3cccnc3 4QW SMILES "OpenEye OEToolkits" 1.9.2 Cn1cncc1C=C2CCN=C2c3cccnc3 # 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 4QW "SYSTEMATIC NAME" ACDLabs 12.01 "3-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-dihydro-2H-pyrrol-5-yl}pyridine" 4QW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[(4E)-4-[(3-methylimidazol-4-yl)methylidene]-2,3-dihydropyrrol-5-yl]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4QW "Create component" 2015-05-13 RCSB 4QW "Initial release" 2016-05-11 RCSB #