data_4I8 # _chem_comp.id 4I8 _chem_comp.name "methyl 2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-20 _chem_comp.pdbx_modified_date 2017-05-05 _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 193.156 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4I8 _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 5MPZ _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 4I8 CAA C1 C 0 1 N N N 1.039 20.431 71.802 4.905 0.054 0.004 CAA 4I8 1 4I8 CAD C2 C 0 1 Y N N 2.209 22.533 74.980 0.827 1.418 -0.000 CAD 4I8 2 4I8 CAE C3 C 0 1 Y N N 2.655 23.365 75.991 -0.490 1.819 -0.002 CAE 4I8 3 4I8 CAF C4 C 0 1 Y N N 0.021 22.649 75.928 0.125 -0.899 -0.006 CAF 4I8 4 4I8 CAJ C5 C 0 1 N N N 0.456 21.337 73.895 2.556 -0.373 -0.001 CAJ 4I8 5 4I8 CAK C6 C 0 1 Y N N 0.875 22.162 74.942 1.145 0.056 -0.002 CAK 4I8 6 4I8 CAL C7 C 0 1 N N N 0.874 24.755 78.578 -3.384 -0.291 0.002 CAL 4I8 7 4I8 CAM C8 C 0 1 Y N N 1.807 23.803 76.913 -1.505 0.871 0.000 CAM 4I8 8 4I8 CAN C9 C 0 1 Y N N 0.511 23.453 76.880 -1.196 -0.492 0.003 CAN 4I8 9 4I8 NAG N1 N 0 1 N N N 2.031 24.607 77.957 -2.892 0.963 -0.001 NAG 4I8 10 4I8 OAB O1 O 0 1 N N N -0.707 20.942 73.766 2.832 -1.556 -0.003 OAB 4I8 11 4I8 OAC O2 O 0 1 N N N 0.711 25.433 79.590 -4.565 -0.581 0.001 OAC 4I8 12 4I8 OAH O3 O 0 1 N N N 1.445 21.129 72.978 3.540 0.548 0.002 OAH 4I8 13 4I8 OAI O4 O 0 1 N N N -0.096 24.048 77.931 -2.370 -1.170 0.002 OAI 4I8 14 4I8 H1 H1 H 0 1 N N N 1.901 20.313 71.129 5.597 0.897 0.007 H1 4I8 15 4I8 H2 H2 H 0 1 N N N 0.653 19.439 72.079 5.070 -0.555 0.893 H2 4I8 16 4I8 H3 H3 H 0 1 N N N 0.250 21.002 71.291 5.074 -0.551 -0.887 H3 4I8 17 4I8 H4 H4 H 0 1 N N N 2.895 22.176 74.226 1.616 2.156 -0.002 H4 4I8 18 4I8 H5 H5 H 0 1 N N N 3.694 23.658 76.030 -0.734 2.871 -0.005 H5 4I8 19 4I8 H6 H6 H 0 1 N N N -1.025 22.381 75.925 0.368 -1.951 -0.004 H6 4I8 20 4I8 H7 H7 H 0 1 N N N 2.905 25.017 78.218 -3.411 1.783 -0.004 H7 4I8 21 # 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 4I8 CAA OAH SING N N 1 4I8 OAH CAJ SING N N 2 4I8 OAB CAJ DOUB N N 3 4I8 CAJ CAK SING N N 4 4I8 CAK CAD DOUB Y N 5 4I8 CAK CAF SING Y N 6 4I8 CAD CAE SING Y N 7 4I8 CAF CAN DOUB Y N 8 4I8 CAE CAM DOUB Y N 9 4I8 CAN CAM SING Y N 10 4I8 CAN OAI SING N N 11 4I8 CAM NAG SING N N 12 4I8 OAI CAL SING N N 13 4I8 NAG CAL SING N N 14 4I8 CAL OAC DOUB N N 15 4I8 CAA H1 SING N N 16 4I8 CAA H2 SING N N 17 4I8 CAA H3 SING N N 18 4I8 CAD H4 SING N N 19 4I8 CAE H5 SING N N 20 4I8 CAF H6 SING N N 21 4I8 NAG H7 SING N N 22 # 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 4I8 InChI InChI 1.03 "InChI=1S/C9H7NO4/c1-13-8(11)5-2-3-6-7(4-5)14-9(12)10-6/h2-4H,1H3,(H,10,12)" 4I8 InChIKey InChI 1.03 FUJBKRLYHYJMNF-UHFFFAOYSA-N 4I8 SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1ccc2NC(=O)Oc2c1" 4I8 SMILES CACTVS 3.385 "COC(=O)c1ccc2NC(=O)Oc2c1" 4I8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)c1ccc2c(c1)OC(=O)N2" 4I8 SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)c1ccc2c(c1)OC(=O)N2" # 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 4I8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl 2-oxidanylidene-3~{H}-1,3-benzoxazole-6-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4I8 "Create component" 2016-12-20 EBI 4I8 "Initial release" 2017-05-10 RCSB #