data_5OF # _chem_comp.id 5OF _chem_comp.name "2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-29 _chem_comp.pdbx_modified_date 2015-11-13 _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 204.182 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5OF _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 4YC0 _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 5OF C10 C1 C 0 1 Y N N 1.739 -15.910 -5.955 1.741 0.260 0.003 C10 5OF 1 5OF C13 C2 C 0 1 Y N N 3.121 -18.175 -5.175 2.222 -2.472 -0.004 C13 5OF 2 5OF C15 C3 C 0 1 Y N N 3.015 -15.752 -5.455 0.661 -0.654 0.003 C15 5OF 3 5OF O01 O1 O 0 1 N N N 5.869 -12.725 -6.594 -3.123 0.930 -0.003 O01 5OF 4 5OF C02 C4 C 0 1 N N N 5.536 -12.839 -5.365 -3.159 -0.278 -0.001 C02 5OF 5 5OF O03 O2 O 0 1 N N N 5.649 -11.845 -4.594 -4.341 -0.914 -0.000 O03 5OF 6 5OF C04 C5 C 0 1 N N N 4.973 -14.157 -4.841 -1.877 -1.069 0.002 C04 5OF 7 5OF C05 C6 C 0 1 N N N 3.560 -14.415 -5.383 -0.703 -0.125 0.001 C05 5OF 8 5OF N06 N1 N 0 1 N N N 2.875 -13.348 -5.709 -0.902 1.160 -0.001 N06 5OF 9 5OF N07 N2 N 0 1 N N N 1.604 -13.551 -6.209 0.142 2.084 -0.001 N07 5OF 10 5OF C08 C7 C 0 1 N N N 0.994 -14.717 -6.340 1.435 1.696 0.001 C08 5OF 11 5OF O09 O3 O 0 1 N N N -0.165 -14.761 -6.751 2.330 2.521 0.001 O09 5OF 12 5OF C11 C8 C 0 1 Y N N 1.175 -17.157 -6.066 3.051 -0.215 -0.001 C11 5OF 13 5OF C12 C9 C 0 1 Y N N 1.837 -18.301 -5.687 3.281 -1.573 -0.004 C12 5OF 14 5OF C14 C10 C 0 1 Y N N 3.704 -16.915 -5.069 0.919 -2.025 0.005 C14 5OF 15 5OF H1 H1 H 0 1 N N N 3.667 -19.052 -4.860 2.422 -3.533 -0.002 H1 5OF 16 5OF H2 H2 H 0 1 N N N 5.991 -11.104 -5.080 -5.136 -0.363 -0.002 H2 5OF 17 5OF H3 H3 H 0 1 N N N 4.934 -14.118 -3.742 -1.838 -1.696 0.893 H3 5OF 18 5OF H4 H4 H 0 1 N N N 5.633 -14.979 -5.156 -1.837 -1.699 -0.887 H4 5OF 19 5OF H5 H5 H 0 1 N N N 1.097 -12.740 -6.500 -0.066 3.032 -0.003 H5 5OF 20 5OF H6 H6 H 0 1 N N N 0.175 -17.242 -6.465 3.880 0.477 -0.001 H6 5OF 21 5OF H7 H7 H 0 1 N N N 1.371 -19.270 -5.785 4.296 -1.944 -0.007 H7 5OF 22 5OF H8 H8 H 0 1 N N N 4.708 -16.829 -4.681 0.102 -2.732 0.005 H8 5OF 23 # 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 5OF O09 C08 DOUB N N 1 5OF O01 C02 DOUB N N 2 5OF C08 N07 SING N N 3 5OF C08 C10 SING N N 4 5OF N07 N06 SING N N 5 5OF C11 C10 DOUB Y N 6 5OF C11 C12 SING Y N 7 5OF C10 C15 SING Y N 8 5OF N06 C05 DOUB N N 9 5OF C12 C13 DOUB Y N 10 5OF C15 C05 SING N N 11 5OF C15 C14 DOUB Y N 12 5OF C05 C04 SING N N 13 5OF C02 C04 SING N N 14 5OF C02 O03 SING N N 15 5OF C13 C14 SING Y N 16 5OF C13 H1 SING N N 17 5OF O03 H2 SING N N 18 5OF C04 H3 SING N N 19 5OF C04 H4 SING N N 20 5OF N07 H5 SING N N 21 5OF C11 H6 SING N N 22 5OF C12 H7 SING N N 23 5OF C14 H8 SING N N 24 # 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 5OF InChI InChI 1.03 "InChI=1S/C10H8N2O3/c13-9(14)5-8-6-3-1-2-4-7(6)10(15)12-11-8/h1-4H,5H2,(H,12,15)(H,13,14)" 5OF InChIKey InChI 1.03 ZEDQLIHBPGNGEC-UHFFFAOYSA-N 5OF SMILES_CANONICAL CACTVS 3.385 "OC(=O)CC1=NNC(=O)c2ccccc12" 5OF SMILES CACTVS 3.385 "OC(=O)CC1=NNC(=O)c2ccccc12" 5OF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=NNC2=O)CC(=O)O" 5OF SMILES "OpenEye OEToolkits" 2.0.4 "c1ccc2c(c1)C(=NNC2=O)CC(=O)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 5OF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanoic 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 5OF "Create component" 2015-10-29 RCSB 5OF "Create component" 2015-11-09 RCSB 5OF "Initial release" 2015-11-18 RCSB #