data_H32 # _chem_comp.id H32 _chem_comp.name "2-(3-fluoranyl-4-oxidanyl-phenyl)-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H10 F N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-29 _chem_comp.pdbx_modified_date 2017-02-10 _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 287.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H32 _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 5LM6 _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 H32 C01 C1 C 0 1 Y N N -33.151 -5.476 8.487 3.987 2.271 0.009 C01 H32 1 H32 C02 C2 C 0 1 Y N N -33.225 -4.287 9.147 2.659 2.661 0.006 C02 H32 2 H32 C03 C3 C 0 1 Y N N -33.877 -3.212 8.661 1.657 1.714 0.003 C03 H32 3 H32 C04 C4 C 0 1 Y N N -34.484 -3.280 7.424 1.969 0.356 0.002 C04 H32 4 H32 C05 C5 C 0 1 Y N N -34.381 -4.478 6.725 3.321 -0.040 0.005 C05 H32 5 H32 C06 C6 C 0 1 Y N N -33.747 -5.585 7.254 4.320 0.929 0.004 C06 H32 6 H32 C07 C7 C 0 1 N N N -35.076 -4.602 5.402 3.675 -1.475 -0.000 C07 H32 7 H32 O08 O1 O 0 1 N N N -34.594 -4.262 4.343 2.800 -2.317 0.001 O08 H32 8 H32 O09 O2 O 0 1 N N N -36.201 -5.100 5.524 4.969 -1.849 -0.007 O09 H32 9 H32 C10 C8 C 0 1 N N N -35.051 -1.956 7.194 0.709 -0.411 -0.001 C10 H32 10 H32 O11 O3 O 0 1 N N N -35.666 -1.697 6.232 0.634 -1.625 -0.001 O11 H32 11 H32 N12 N1 N 0 1 N N N -34.903 -1.019 8.170 -0.345 0.424 -0.002 N12 H32 12 H32 C13 C9 C 0 1 N N N -34.155 -1.714 9.179 0.151 1.805 -0.000 C13 H32 13 H32 C14 C10 C 0 1 Y N N -35.358 0.356 8.163 -1.691 0.040 -0.005 C14 H32 14 H32 C15 C11 C 0 1 Y N N -34.745 1.279 8.954 -2.029 -1.307 -0.006 C15 H32 15 H32 C16 C12 C 0 1 Y N N -35.123 2.591 8.910 -3.357 -1.686 -0.009 C16 H32 16 H32 C17 C13 C 0 1 Y N N -36.182 3.027 8.140 -4.354 -0.723 -0.012 C17 H32 17 H32 C18 C14 C 0 1 Y N N -36.777 2.104 7.332 -4.018 0.625 -0.011 C18 H32 18 H32 C19 C15 C 0 1 Y N N -36.370 0.790 7.329 -2.689 1.006 -0.002 C19 H32 19 H32 F20 F1 F 0 1 N N N -37.811 2.398 6.545 -4.989 1.564 -0.014 F20 H32 20 H32 O21 O4 O 0 1 N N N -36.580 4.384 8.118 -5.661 -1.098 -0.016 O21 H32 21 H32 H1 H1 H 0 1 N N N -32.634 -6.317 8.925 4.767 3.018 0.012 H1 H32 22 H32 H2 H2 H 0 1 N N N -32.737 -4.201 10.107 2.406 3.711 0.006 H2 H32 23 H32 H3 H3 H 0 1 N N N -33.720 -6.517 6.710 5.359 0.632 0.006 H3 H32 24 H32 H4 H4 H 0 1 N N N -36.612 -5.169 4.670 5.152 -2.798 -0.011 H4 H32 25 H32 H5 H5 H 0 1 N N N -33.200 -1.198 9.355 -0.195 2.326 0.893 H5 H32 26 H32 H6 H6 H 0 1 N N N -34.733 -1.745 10.115 -0.191 2.327 -0.894 H6 H32 27 H32 H7 H7 H 0 1 N N N -33.954 0.972 9.622 -1.253 -2.058 -0.005 H7 H32 28 H32 H8 H8 H 0 1 N N N -34.574 3.312 9.498 -3.619 -2.734 -0.010 H8 H32 29 H32 H9 H9 H 0 1 N N N -36.849 0.087 6.664 -2.427 2.053 -0.000 H9 H32 30 H32 H10 H10 H 0 1 N N N -36.060 4.877 8.742 -6.042 -1.206 0.866 H10 H32 31 # 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 H32 O08 C07 DOUB N N 1 H32 C07 O09 SING N N 2 H32 C07 C05 SING N N 3 H32 O11 C10 DOUB N N 4 H32 F20 C18 SING N N 5 H32 C05 C06 DOUB Y N 6 H32 C05 C04 SING Y N 7 H32 C10 C04 SING N N 8 H32 C10 N12 SING N N 9 H32 C06 C01 SING Y N 10 H32 C19 C18 DOUB Y N 11 H32 C19 C14 SING Y N 12 H32 C18 C17 SING Y N 13 H32 C04 C03 DOUB Y N 14 H32 O21 C17 SING N N 15 H32 C17 C16 DOUB Y N 16 H32 C14 N12 SING N N 17 H32 C14 C15 DOUB Y N 18 H32 N12 C13 SING N N 19 H32 C01 C02 DOUB Y N 20 H32 C03 C02 SING Y N 21 H32 C03 C13 SING N N 22 H32 C16 C15 SING Y N 23 H32 C01 H1 SING N N 24 H32 C02 H2 SING N N 25 H32 C06 H3 SING N N 26 H32 O09 H4 SING N N 27 H32 C13 H5 SING N N 28 H32 C13 H6 SING N N 29 H32 C15 H7 SING N N 30 H32 C16 H8 SING N N 31 H32 C19 H9 SING N N 32 H32 O21 H10 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 H32 InChI InChI 1.03 "InChI=1S/C15H10FNO4/c16-11-6-9(4-5-12(11)18)17-7-8-2-1-3-10(15(20)21)13(8)14(17)19/h1-6,18H,7H2,(H,20,21)" H32 InChIKey InChI 1.03 KXNOWKVHICTJLR-UHFFFAOYSA-N H32 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc2CN(C(=O)c12)c3ccc(O)c(F)c3" H32 SMILES CACTVS 3.385 "OC(=O)c1cccc2CN(C(=O)c12)c3ccc(O)c(F)c3" H32 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1cc2c(c(c1)C(=O)O)C(=O)N(C2)c3ccc(c(c3)F)O" H32 SMILES "OpenEye OEToolkits" 2.0.5 "c1cc2c(c(c1)C(=O)O)C(=O)N(C2)c3ccc(c(c3)F)O" # 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 H32 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "2-(3-fluoranyl-4-oxidanyl-phenyl)-3-oxidanylidene-1~{H}-isoindole-4-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H32 "Create component" 2016-07-29 EBI H32 "Initial release" 2017-02-15 RCSB #