data_K8Y # _chem_comp.id K8Y _chem_comp.name "4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-09 _chem_comp.pdbx_modified_date 2019-06-28 _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 281.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K8Y _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 6N17 _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 K8Y C10 C1 C 0 1 Y N N 5.993 -15.597 -33.704 -1.094 -2.213 0.091 C10 K8Y 1 K8Y C13 C2 C 0 1 N N N 6.908 -12.069 -34.665 -4.394 -0.435 0.272 C13 K8Y 2 K8Y C17 C3 C 0 1 N N N 9.549 -13.494 -34.881 -2.596 1.757 -0.301 C17 K8Y 3 K8Y C20 C4 C 0 1 Y N N 8.349 -15.579 -34.172 -0.713 0.133 -0.319 C20 K8Y 4 K8Y C02 C5 C 0 1 N N N 8.092 -21.062 -35.736 5.771 0.266 0.049 C02 K8Y 5 K8Y C04 C6 C 0 1 N N N 8.683 -21.120 -34.329 4.305 0.481 0.321 C04 K8Y 6 K8Y C05 C7 C 0 1 N N N 8.006 -20.108 -33.410 3.505 -0.704 -0.223 C05 K8Y 7 K8Y C06 C8 C 0 1 N N N 8.160 -18.673 -33.918 2.039 -0.489 0.049 C06 K8Y 8 K8Y C09 C9 C 0 1 Y N N 7.198 -16.270 -33.800 -0.226 -1.163 -0.191 C09 K8Y 9 K8Y C11 C10 C 0 1 Y N N 5.923 -14.247 -33.993 -2.445 -1.980 0.240 C11 K8Y 10 K8Y C12 C11 C 0 1 Y N N 7.057 -13.562 -34.374 -2.948 -0.686 0.114 C12 K8Y 11 K8Y C16 C12 C 0 1 Y N N 8.273 -14.226 -34.465 -2.072 0.381 -0.166 C16 K8Y 12 K8Y N08 N1 N 0 1 N N N 7.211 -17.685 -33.450 1.138 -1.411 -0.344 N08 K8Y 13 K8Y O01 O1 O 0 1 N N N 6.916 -20.636 -35.904 6.668 1.184 0.441 O01 K8Y 14 K8Y O03 O2 O 0 1 N N N 8.782 -21.430 -36.725 6.139 -0.734 -0.521 O03 K8Y 15 K8Y O07 O3 O 0 1 N N N 9.018 -18.401 -34.690 1.669 0.514 0.622 O07 K8Y 16 K8Y O14 O4 O 0 1 N N N 7.670 -11.237 -34.127 -5.283 -1.128 -0.467 O14 K8Y 17 K8Y O15 O5 O 0 1 N N N 5.987 -11.665 -35.413 -4.783 0.396 1.069 O15 K8Y 18 K8Y O18 O6 O 0 1 N N N 10.590 -13.627 -34.187 -1.745 2.791 -0.447 O18 K8Y 19 K8Y O19 O7 O 0 1 N N N 9.565 -12.756 -35.902 -3.794 1.956 -0.282 O19 K8Y 20 K8Y H1 H1 H 0 1 N N N 5.103 -16.129 -33.402 -0.708 -3.217 0.188 H1 K8Y 21 K8Y H2 H2 H 0 1 N N N 9.296 -16.095 -34.232 -0.036 0.946 -0.537 H2 K8Y 22 K8Y H3 H3 H 0 1 N N N 8.539 -22.131 -33.920 4.143 0.566 1.396 H3 K8Y 23 K8Y H4 H4 H 0 1 N N N 9.759 -20.896 -34.381 3.975 1.397 -0.169 H4 K8Y 24 K8Y H5 H5 H 0 1 N N N 6.934 -20.348 -33.347 3.667 -0.789 -1.298 H5 K8Y 25 K8Y H6 H6 H 0 1 N N N 8.458 -20.180 -32.410 3.835 -1.620 0.267 H6 K8Y 26 K8Y H7 H7 H 0 1 N N N 4.979 -13.728 -33.920 -3.114 -2.800 0.454 H7 K8Y 27 K8Y H8 H8 H 0 1 N N N 6.496 -18.004 -32.827 1.438 -2.247 -0.734 H8 K8Y 28 K8Y H9 H9 H 0 1 N N N 6.701 -20.655 -36.829 7.597 1.002 0.244 H9 K8Y 29 K8Y H10 H10 H 0 1 N N N 7.415 -10.359 -34.387 -6.219 -0.928 -0.328 H10 K8Y 30 K8Y H11 H11 H 0 1 N N N 11.291 -13.110 -34.565 -2.134 3.672 -0.531 H11 K8Y 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 K8Y O03 C02 DOUB N N 1 K8Y O01 C02 SING N N 2 K8Y O19 C17 DOUB N N 3 K8Y C02 C04 SING N N 4 K8Y O15 C13 DOUB N N 5 K8Y C17 C16 SING N N 6 K8Y C17 O18 SING N N 7 K8Y O07 C06 DOUB N N 8 K8Y C13 C12 SING N N 9 K8Y C13 O14 SING N N 10 K8Y C16 C12 DOUB Y N 11 K8Y C16 C20 SING Y N 12 K8Y C12 C11 SING Y N 13 K8Y C04 C05 SING N N 14 K8Y C20 C09 DOUB Y N 15 K8Y C11 C10 DOUB Y N 16 K8Y C06 N08 SING N N 17 K8Y C06 C05 SING N N 18 K8Y C09 C10 SING Y N 19 K8Y C09 N08 SING N N 20 K8Y C10 H1 SING N N 21 K8Y C20 H2 SING N N 22 K8Y C04 H3 SING N N 23 K8Y C04 H4 SING N N 24 K8Y C05 H5 SING N N 25 K8Y C05 H6 SING N N 26 K8Y C11 H7 SING N N 27 K8Y N08 H8 SING N N 28 K8Y O01 H9 SING N N 29 K8Y O14 H10 SING N N 30 K8Y O18 H11 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 K8Y SMILES ACDLabs 12.01 "c1c(cc(C(O)=O)c(C(O)=O)c1)NC(CCC(O)=O)=O" K8Y InChI InChI 1.03 "InChI=1S/C12H11NO7/c14-9(3-4-10(15)16)13-6-1-2-7(11(17)18)8(5-6)12(19)20/h1-2,5H,3-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)" K8Y InChIKey InChI 1.03 JVZSGTXFIVTSIN-UHFFFAOYSA-N K8Y SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCC(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O" K8Y SMILES CACTVS 3.385 "OC(=O)CCC(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O" K8Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1NC(=O)CCC(=O)O)C(=O)O)C(=O)O" K8Y SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1NC(=O)CCC(=O)O)C(=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 K8Y "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(3-carboxypropanoyl)amino]benzene-1,2-dicarboxylic acid" K8Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]phthalic 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 K8Y "Create component" 2018-11-09 RCSB K8Y "Initial release" 2019-07-03 RCSB ##