data_774 # _chem_comp.id 774 _chem_comp.name "6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-08 _chem_comp.pdbx_modified_date 2017-01-06 _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 246.285 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 774 _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 5T8P _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 774 C6 C1 C 0 1 Y N N 52.606 29.806 -10.218 1.293 2.141 0.521 C6 774 1 774 C5 C2 C 0 1 Y N N 53.634 29.383 -11.030 2.443 1.407 0.268 C5 774 2 774 C15 C3 C 0 1 Y N N 53.907 28.776 -4.583 -3.481 -0.662 -0.619 C15 774 3 774 C14 C4 C 0 1 Y N N 55.220 28.379 -4.729 -3.420 -1.832 0.020 C14 774 4 774 C11 C5 C 0 1 Y N N 53.270 29.054 -5.822 -2.317 0.086 -0.620 C11 774 5 774 C7 C6 C 0 1 Y N N 52.726 29.636 -8.858 0.076 1.484 0.490 C7 774 6 774 C16 C7 C 0 1 Y N N 53.875 29.061 -8.335 0.045 0.111 0.161 C16 774 7 774 C12 C8 C 0 1 Y N N 54.099 28.871 -6.917 -1.291 -0.518 0.044 C12 774 8 774 C4 C9 C 0 1 Y N N 54.738 28.820 -10.427 2.343 0.043 -0.005 C4 774 9 774 C2 C10 C 0 1 N N N 55.842 28.347 -11.276 3.571 -0.743 -0.252 C2 774 10 774 C10 C11 C 0 1 N N N 51.878 29.494 -5.857 -2.153 1.444 -1.278 C10 774 11 774 C9 C12 C 0 1 N N N 51.213 29.145 -7.154 -1.975 2.530 -0.221 C9 774 12 774 N17 N1 N 0 1 Y N N 54.888 28.651 -9.109 1.157 -0.559 -0.057 N17 774 13 774 N1 N2 N 0 1 N N N 56.889 27.788 -10.581 3.486 -2.062 -0.517 N1 774 14 774 O3 O1 O 0 1 N N N 55.770 28.417 -12.494 4.658 -0.199 -0.216 O3 774 15 774 O8 O2 O 0 1 N N N 51.657 30.096 -8.114 -1.083 2.099 0.807 O8 774 16 774 S13 S1 S 0 1 Y N N 55.648 28.346 -6.394 -1.809 -2.062 0.687 S13 774 17 774 H1 H1 H 0 1 N N N 51.723 30.262 -10.640 1.348 3.197 0.740 H1 774 18 774 H2 H2 H 0 1 N N N 53.577 29.489 -12.103 3.409 1.888 0.281 H2 774 19 774 H3 H3 H 0 1 N N N 53.414 28.866 -3.626 -4.383 -0.321 -1.105 H3 774 20 774 H4 H4 H 0 1 N N N 55.883 28.126 -3.915 -4.237 -2.532 0.114 H4 774 21 774 H5 H5 H 0 1 N N N 51.847 30.585 -5.724 -1.278 1.427 -1.928 H5 774 22 774 H6 H6 H 0 1 N N N 51.331 29.009 -5.035 -3.040 1.665 -1.873 H6 774 23 774 H7 H7 H 0 1 N N N 50.120 29.199 -7.045 -1.572 3.426 -0.692 H7 774 24 774 H8 H8 H 0 1 N N N 51.501 28.130 -7.466 -2.944 2.762 0.221 H8 774 25 774 H9 H9 H 0 1 N N N 57.667 27.400 -11.075 2.618 -2.495 -0.545 H9 774 26 774 H10 H10 H 0 1 N N N 56.872 27.770 -9.581 4.291 -2.577 -0.678 H10 774 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 774 O3 C2 DOUB N N 1 774 C2 N1 SING N N 2 774 C2 C4 SING N N 3 774 C5 C4 DOUB Y N 4 774 C5 C6 SING Y N 5 774 C4 N17 SING Y N 6 774 C6 C7 DOUB Y N 7 774 N17 C16 DOUB Y N 8 774 C7 C16 SING Y N 9 774 C7 O8 SING N N 10 774 C16 C12 SING N N 11 774 O8 C9 SING N N 12 774 C9 C10 SING N N 13 774 C12 S13 SING Y N 14 774 C12 C11 DOUB Y N 15 774 S13 C14 SING Y N 16 774 C10 C11 SING N N 17 774 C11 C15 SING Y N 18 774 C14 C15 DOUB Y N 19 774 C6 H1 SING N N 20 774 C5 H2 SING N N 21 774 C15 H3 SING N N 22 774 C14 H4 SING N N 23 774 C10 H5 SING N N 24 774 C10 H6 SING N N 25 774 C9 H7 SING N N 26 774 C9 H8 SING N N 27 774 N1 H9 SING N N 28 774 N1 H10 SING N N 29 # 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 774 InChI InChI 1.03 "InChI=1S/C12H10N2O2S/c13-12(15)8-1-2-9-10(14-8)11-7(3-5-16-9)4-6-17-11/h1-2,4,6H,3,5H2,(H2,13,15)" 774 InChIKey InChI 1.03 JQCNDFJWLIDNDO-UHFFFAOYSA-N 774 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc2OCCc3ccsc3c2n1" 774 SMILES CACTVS 3.385 "NC(=O)c1ccc2OCCc3ccsc3c2n1" 774 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc(nc-2c1OCCc3c2scc3)C(=O)N" 774 SMILES "OpenEye OEToolkits" 2.0.5 "c1cc(nc-2c1OCCc3c2scc3)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 774 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "6,7-dihydrothieno[4,5]oxepino[1,2-~{c}]pyridine-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 774 "Create component" 2016-09-08 EBI 774 "Initial release" 2017-01-11 RCSB #