data_7L9 # _chem_comp.id 7L9 _chem_comp.name "4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H9 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-09 _chem_comp.pdbx_modified_date 2018-06-08 _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 287.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7L9 _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 5TV9 _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 7L9 OAH O1 O 0 1 N N N -25.840 -21.652 -7.441 3.884 0.441 1.917 OAH 7L9 1 7L9 CAG C1 C 0 1 N N N -25.764 -20.528 -6.900 4.066 -0.336 1.002 CAG 7L9 2 7L9 OAI O2 O 0 1 N N N -25.324 -20.407 -5.752 5.294 -0.846 0.785 OAI 7L9 3 7L9 CAE C2 C 0 1 Y N N -26.159 -19.380 -7.538 2.940 -0.726 0.128 CAE 7L9 4 7L9 CAD C3 C 0 1 Y N N -25.187 -18.652 -8.204 1.669 -0.199 0.350 CAD 7L9 5 7L9 CAF C4 C 0 1 Y N N -27.483 -18.949 -7.458 3.148 -1.619 -0.926 CAF 7L9 6 7L9 CAA C5 C 0 1 Y N N -27.820 -17.767 -8.112 2.096 -1.984 -1.742 CAA 7L9 7 7L9 CAB C6 C 0 1 Y N N -26.846 -17.047 -8.803 0.833 -1.469 -1.523 CAB 7L9 8 7L9 CAC C7 C 0 1 Y N N -25.522 -17.474 -8.856 0.614 -0.567 -0.481 CAC 7L9 9 7L9 CAJ C8 C 0 1 Y N N -24.509 -16.775 -9.534 -0.741 -0.017 -0.248 CAJ 7L9 10 7L9 CAK C9 C 0 1 Y N N -23.864 -17.446 -10.584 -1.828 -0.862 -0.007 CAK 7L9 11 7L9 CAL C10 C 0 1 Y N N -22.823 -16.878 -11.320 -3.082 -0.303 0.212 CAL 7L9 12 7L9 CAS C11 C 0 1 N N N -22.237 -17.620 -12.358 -4.242 -1.189 0.469 CAS 7L9 13 7L9 OAU O3 O 0 1 N N N -21.002 -17.755 -12.433 -5.461 -0.659 0.683 OAU 7L9 14 7L9 OAT O4 O 0 1 N N N -22.992 -18.165 -13.196 -4.093 -2.394 0.486 OAT 7L9 15 7L9 NAM N1 N 0 1 Y N N -22.413 -15.638 -11.022 -3.256 1.014 0.196 NAM 7L9 16 7L9 CAN C12 C 0 1 Y N N -23.024 -14.926 -9.928 -2.265 1.847 -0.027 CAN 7L9 17 7L9 CAO C13 C 0 1 Y N N -24.086 -15.474 -9.185 -0.971 1.374 -0.257 CAO 7L9 18 7L9 CAP C14 C 0 1 N N N -24.667 -14.721 -8.145 0.140 2.316 -0.501 CAP 7L9 19 7L9 OAR O5 O 0 1 N N N -25.462 -15.207 -7.297 -0.061 3.642 -0.376 OAR 7L9 20 7L9 OAQ O6 O 0 1 N N N -24.384 -13.517 -8.053 1.236 1.895 -0.814 OAQ 7L9 21 7L9 H1 H1 H 0 1 N N N -25.084 -21.261 -5.413 5.998 -0.564 1.385 H1 7L9 22 7L9 H2 H2 H 0 1 N N N -24.165 -19.002 -8.216 1.502 0.492 1.164 H2 7L9 23 7L9 H3 H3 H 0 1 N N N -28.222 -19.513 -6.908 4.133 -2.024 -1.102 H3 7L9 24 7L9 H4 H4 H 0 1 N N N -28.838 -17.407 -8.084 2.262 -2.674 -2.556 H4 7L9 25 7L9 H5 H5 H 0 1 N N N -27.126 -16.135 -9.310 0.015 -1.759 -2.165 H5 7L9 26 7L9 H6 H6 H 0 1 N N N -24.187 -18.446 -10.834 -1.696 -1.934 0.009 H6 7L9 27 7L9 H7 H7 H 0 1 N N N -20.787 -18.300 -13.181 -6.187 -1.276 0.846 H7 7L9 28 7L9 H8 H8 H 0 1 N N N -22.656 -13.944 -9.671 -2.452 2.911 -0.031 H8 7L9 29 7L9 H9 H9 H 0 1 N N N -25.730 -14.528 -6.689 0.696 4.219 -0.545 H9 7L9 30 # 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 7L9 OAT CAS DOUB N N 1 7L9 OAU CAS SING N N 2 7L9 CAS CAL SING N N 3 7L9 CAL NAM DOUB Y N 4 7L9 CAL CAK SING Y N 5 7L9 NAM CAN SING Y N 6 7L9 CAK CAJ DOUB Y N 7 7L9 CAN CAO DOUB Y N 8 7L9 CAJ CAO SING Y N 9 7L9 CAJ CAC SING N N 10 7L9 CAO CAP SING N N 11 7L9 CAC CAB DOUB Y N 12 7L9 CAC CAD SING Y N 13 7L9 CAB CAA SING Y N 14 7L9 CAD CAE DOUB Y N 15 7L9 CAP OAQ DOUB N N 16 7L9 CAP OAR SING N N 17 7L9 CAA CAF DOUB Y N 18 7L9 CAE CAF SING Y N 19 7L9 CAE CAG SING N N 20 7L9 OAH CAG DOUB N N 21 7L9 CAG OAI SING N N 22 7L9 OAI H1 SING N N 23 7L9 CAD H2 SING N N 24 7L9 CAF H3 SING N N 25 7L9 CAA H4 SING N N 26 7L9 CAB H5 SING N N 27 7L9 CAK H6 SING N N 28 7L9 OAU H7 SING N N 29 7L9 CAN H8 SING N N 30 7L9 OAR H9 SING N N 31 # 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 7L9 SMILES ACDLabs 12.01 "O=C(O)c1cccc(c1)c2c(cnc(c2)C(O)=O)C(=O)O" 7L9 InChI InChI 1.03 "InChI=1S/C14H9NO6/c16-12(17)8-3-1-2-7(4-8)9-5-11(14(20)21)15-6-10(9)13(18)19/h1-6H,(H,16,17)(H,18,19)(H,20,21)" 7L9 InChIKey InChI 1.03 NBVHLJGGHJLTGM-UHFFFAOYSA-N 7L9 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(c1)c2cc(ncc2C(O)=O)C(O)=O" 7L9 SMILES CACTVS 3.385 "OC(=O)c1cccc(c1)c2cc(ncc2C(O)=O)C(O)=O" 7L9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)c2cc(ncc2C(=O)O)C(=O)O" 7L9 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)O)c2cc(ncc2C(=O)O)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 7L9 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic acid" 7L9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(3-carboxyphenyl)pyridine-2,5-dicarboxylic 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 7L9 "Create component" 2016-11-09 RCSB 7L9 "Initial release" 2018-06-13 RCSB #