data_3VQ # _chem_comp.id 3VQ _chem_comp.name "5-(pyridin-2-yl)thiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-18 _chem_comp.pdbx_modified_date 2015-07-10 _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 204.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3VQ _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 4WYA _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 3VQ CAF C1 C 0 1 Y N N 13.991 -5.039 83.344 -2.341 1.185 0.007 CAF 3VQ 1 3VQ CAD C2 C 0 1 Y N N 14.351 -5.927 84.349 -3.712 1.368 0.006 CAD 3VQ 2 3VQ CAC C3 C 0 1 Y N N 15.677 -6.006 84.762 -4.531 0.247 -0.001 CAC 3VQ 3 3VQ CAE C4 C 0 1 Y N N 16.644 -5.199 84.181 -3.958 -1.012 -0.006 CAE 3VQ 4 3VQ NAI N1 N 0 1 Y N N 16.253 -4.313 83.174 -2.649 -1.160 -0.004 NAI 3VQ 5 3VQ CAL C5 C 0 1 Y N N 14.968 -4.238 82.772 -1.830 -0.114 -0.004 CAL 3VQ 6 3VQ CAN C6 C 0 1 Y N N 14.654 -3.378 81.807 -0.368 -0.327 -0.002 CAN 3VQ 7 3VQ SAJ S1 S 0 1 Y N N 15.742 -2.394 81.157 0.841 0.950 -0.001 SAJ 3VQ 8 3VQ CAH C7 C 0 1 Y N N 13.437 -3.172 81.256 0.248 -1.544 0.005 CAH 3VQ 9 3VQ CAG C8 C 0 1 Y N N 13.426 -2.212 80.294 1.616 -1.494 0.005 CAG 3VQ 10 3VQ CAM C9 C 0 1 Y N N 14.628 -1.647 80.071 2.142 -0.233 0.001 CAM 3VQ 11 3VQ CAK C10 C 0 1 N N N 14.880 -0.651 79.183 3.573 0.085 -0.001 CAK 3VQ 12 3VQ OAB O1 O 0 1 N N N 13.974 -0.160 78.496 4.396 -0.812 0.002 OAB 3VQ 13 3VQ NAA N2 N 0 1 N N N 16.139 -0.189 79.145 3.977 1.371 -0.005 NAA 3VQ 14 3VQ H1 H1 H 0 1 N N N 12.965 -4.973 83.013 -1.675 2.035 0.013 H1 3VQ 15 3VQ H2 H2 H 0 1 N N N 13.603 -6.555 84.809 -4.137 2.361 0.010 H2 3VQ 16 3VQ H3 H3 H 0 1 N N N 15.956 -6.701 85.541 -5.605 0.356 -0.002 H3 3VQ 17 3VQ H4 H4 H 0 1 N N N 17.675 -5.254 84.499 -4.592 -1.886 -0.011 H4 3VQ 18 3VQ H5 H5 H 0 1 N N N 12.555 -3.720 81.553 -0.300 -2.474 0.010 H5 3VQ 19 3VQ H6 H6 H 0 1 N N N 12.533 -1.928 79.757 2.231 -2.382 0.010 H6 3VQ 20 3VQ H7 H7 H 0 1 N N N 16.372 0.578 78.547 3.322 2.085 -0.007 H7 3VQ 21 3VQ H8 H8 H 0 1 N N N 16.844 -0.611 79.715 4.924 1.581 -0.006 H8 3VQ 22 # 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 3VQ OAB CAK DOUB N N 1 3VQ NAA CAK SING N N 2 3VQ CAK CAM SING N N 3 3VQ CAM CAG DOUB Y N 4 3VQ CAM SAJ SING Y N 5 3VQ CAG CAH SING Y N 6 3VQ SAJ CAN SING Y N 7 3VQ CAH CAN DOUB Y N 8 3VQ CAN CAL SING N N 9 3VQ CAL NAI DOUB Y N 10 3VQ CAL CAF SING Y N 11 3VQ NAI CAE SING Y N 12 3VQ CAF CAD DOUB Y N 13 3VQ CAE CAC DOUB Y N 14 3VQ CAD CAC SING Y N 15 3VQ CAF H1 SING N N 16 3VQ CAD H2 SING N N 17 3VQ CAC H3 SING N N 18 3VQ CAE H4 SING N N 19 3VQ CAH H5 SING N N 20 3VQ CAG H6 SING N N 21 3VQ NAA H7 SING N N 22 3VQ NAA H8 SING N N 23 # 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 3VQ SMILES ACDLabs 12.01 "O=C(c2sc(c1ncccc1)cc2)N" 3VQ InChI InChI 1.03 "InChI=1S/C10H8N2OS/c11-10(13)9-5-4-8(14-9)7-3-1-2-6-12-7/h1-6H,(H2,11,13)" 3VQ InChIKey InChI 1.03 BPSZHKPVINNIBN-UHFFFAOYSA-N 3VQ SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1sc(cc1)c2ccccn2" 3VQ SMILES CACTVS 3.385 "NC(=O)c1sc(cc1)c2ccccn2" 3VQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccnc(c1)c2ccc(s2)C(=O)N" 3VQ SMILES "OpenEye OEToolkits" 1.9.2 "c1ccnc(c1)c2ccc(s2)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 3VQ "SYSTEMATIC NAME" ACDLabs 12.01 "5-(pyridin-2-yl)thiophene-2-carboxamide" 3VQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 5-pyridin-2-ylthiophene-2-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 3VQ "Create component" 2014-11-18 RCSB 3VQ "Initial release" 2015-07-15 RCSB #