data_0GA # _chem_comp.id 0GA _chem_comp.name "3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-09 _chem_comp.pdbx_modified_date 2012-06-08 _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 238.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0GA _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 3VEH _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 0GA OAD OAD O 0 1 N N N -4.534 -0.681 33.368 2.215 1.382 1.496 OAD 0GA 1 0GA CAL CAL C 0 1 N N N -4.405 0.498 33.743 2.938 0.789 0.720 CAL 0GA 2 0GA OAB OAB O 0 1 N N N -3.923 0.728 34.865 4.183 1.244 0.477 OAB 0GA 3 0GA CAN CAN C 0 1 N N N -4.632 1.600 32.779 2.456 -0.431 0.049 CAN 0GA 4 0GA CAG CAG C 0 1 N N N -4.670 2.909 33.103 3.250 -1.082 -0.803 CAG 0GA 5 0GA CAA CAA C 0 1 N N N -4.848 3.910 31.989 2.804 -2.394 -1.397 CAA 0GA 6 0GA OAK OAK O 0 1 N N N -4.788 1.265 31.371 1.202 -0.894 0.298 OAK 0GA 7 0GA CAP CAP C 0 1 Y N N -3.771 0.647 30.689 0.149 -0.135 -0.109 CAP 0GA 8 0GA CAI CAI C 0 1 Y N N -2.524 0.321 31.218 0.368 1.008 -0.859 CAI 0GA 9 0GA CAH CAH C 0 1 Y N N -1.518 -0.270 30.438 -0.699 1.786 -1.277 CAH 0GA 10 0GA CAJ CAJ C 0 1 Y N N -1.780 -0.576 29.066 -1.989 1.429 -0.952 CAJ 0GA 11 0GA CAO CAO C 0 1 Y N N -4.056 0.351 29.288 -1.149 -0.512 0.223 CAO 0GA 12 0GA OAF OAF O 0 1 N N N -5.225 0.701 28.712 -1.368 -1.631 0.958 OAF 0GA 13 0GA CAQ CAQ C 0 1 Y N N -3.006 -0.256 28.475 -2.227 0.278 -0.196 CAQ 0GA 14 0GA CAM CAM C 0 1 N N N -3.361 -0.537 27.024 -3.607 -0.107 0.154 CAM 0GA 15 0GA OAC OAC O 0 1 N N N -4.501 -0.187 26.578 -4.642 0.652 -0.255 OAC 0GA 16 0GA OAE OAE O 0 1 N N N -2.499 -1.153 26.367 -3.810 -1.108 0.811 OAE 0GA 17 0GA H1 H1 H 0 1 N N N -3.712 -0.093 35.294 4.457 2.046 0.943 H1 0GA 18 0GA H2 H2 H 0 1 N N N -4.576 3.231 34.130 4.212 -0.669 -1.068 H2 0GA 19 0GA H3 H3 H 0 1 N N N -4.859 4.927 32.408 1.932 -2.228 -2.029 H3 0GA 20 0GA H4 H4 H 0 1 N N N -4.016 3.816 31.276 3.612 -2.815 -1.995 H4 0GA 21 0GA H5 H5 H 0 1 N N N -5.799 3.716 31.471 2.546 -3.086 -0.595 H5 0GA 22 0GA H6 H6 H 0 1 N N N -2.326 0.529 32.259 1.377 1.296 -1.118 H6 0GA 23 0GA H7 H7 H 0 1 N N N -0.554 -0.492 30.871 -0.518 2.676 -1.861 H7 0GA 24 0GA H8 H8 H 0 1 N N N -1.018 -1.063 28.476 -2.817 2.040 -1.281 H8 0GA 25 0GA H9 H9 H 0 1 N N N -5.800 1.080 29.366 -1.380 -1.479 1.913 H9 0GA 26 0GA H10 H10 H 0 1 N N N -4.588 -0.468 25.675 -5.528 0.360 -0.002 H10 0GA 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 0GA OAE CAM DOUB N N 1 0GA OAC CAM SING N N 2 0GA CAM CAQ SING N N 3 0GA CAQ CAJ DOUB Y N 4 0GA CAQ CAO SING Y N 5 0GA OAF CAO SING N N 6 0GA CAJ CAH SING Y N 7 0GA CAO CAP DOUB Y N 8 0GA CAH CAI DOUB Y N 9 0GA CAP CAI SING Y N 10 0GA CAP OAK SING N N 11 0GA OAK CAN SING N N 12 0GA CAA CAG SING N N 13 0GA CAN CAG DOUB N Z 14 0GA CAN CAL SING N N 15 0GA OAD CAL DOUB N N 16 0GA CAL OAB SING N N 17 0GA OAB H1 SING N N 18 0GA CAG H2 SING N N 19 0GA CAA H3 SING N N 20 0GA CAA H4 SING N N 21 0GA CAA H5 SING N N 22 0GA CAI H6 SING N N 23 0GA CAH H7 SING N N 24 0GA CAJ H8 SING N N 25 0GA OAF H9 SING N N 26 0GA OAC H10 SING N N 27 # 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 0GA SMILES ACDLabs 12.01 "O=C(O)c1cccc(O/C(C(=O)O)=C\C)c1O" 0GA InChI InChI 1.03 "InChI=1S/C11H10O6/c1-2-7(11(15)16)17-8-5-3-4-6(9(8)12)10(13)14/h2-5,12H,1H3,(H,13,14)(H,15,16)/b7-2-" 0GA InChIKey InChI 1.03 MPHSNGOSXHODDD-UQCOIBPSSA-N 0GA SMILES_CANONICAL CACTVS 3.370 "C/C=C(Oc1cccc(C(O)=O)c1O)/C(O)=O" 0GA SMILES CACTVS 3.370 "CC=C(Oc1cccc(C(O)=O)c1O)C(O)=O" 0GA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O" 0GA SMILES "OpenEye OEToolkits" 1.7.6 "CC=C(C(=O)O)Oc1cccc(c1O)C(=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 0GA "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid" 0GA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-oxidanyl-3-[(Z)-1-oxidanyl-1-oxidanylidene-but-2-en-2-yl]oxy-benzoic 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 0GA "Create component" 2012-01-09 RCSB #