data_K8V # _chem_comp.id K8V _chem_comp.name "4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 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 295.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K8V _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 6N19 _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 K8V C10 C1 C 0 1 Y N N 7.216 -16.468 -33.945 0.737 -1.278 0.433 C10 K8V 1 K8V C13 C2 C 0 1 Y N N 7.085 -13.705 -34.167 3.380 -0.619 -0.123 C13 K8V 2 K8V C17 C3 C 0 1 Y N N 8.300 -14.356 -34.299 2.459 0.390 0.222 C17 K8V 3 K8V C21 C4 C 0 1 Y N N 8.367 -15.737 -34.202 1.140 0.052 0.498 C21 K8V 4 K8V C02 C5 C 0 1 N N N 7.826 -21.876 -37.592 -6.323 0.517 -0.345 C02 K8V 5 K8V C04 C6 C 0 1 N N N 7.407 -21.618 -36.143 -5.407 -0.555 0.188 C04 K8V 6 K8V C05 C7 C 0 1 N N N 8.551 -21.080 -35.282 -3.951 -0.134 -0.023 C05 K8V 7 K8V C06 C8 C 0 1 N N N 8.072 -20.339 -34.031 -3.022 -1.222 0.517 C06 K8V 8 K8V C07 C9 C 0 1 N N N 8.259 -18.833 -34.205 -1.588 -0.808 0.309 C07 K8V 9 K8V C11 C10 C 0 1 Y N N 6.003 -15.810 -33.812 1.650 -2.272 0.098 C11 K8V 10 K8V C12 C11 C 0 1 Y N N 5.931 -14.433 -33.922 2.962 -1.948 -0.178 C12 K8V 11 K8V C14 C12 C 0 1 N N N 6.966 -12.184 -34.275 4.784 -0.272 -0.418 C14 K8V 12 K8V C18 C13 C 0 1 N N N 9.585 -13.588 -34.590 2.894 1.802 0.290 C18 K8V 13 K8V N09 N1 N 0 1 N N N 7.201 -17.919 -33.820 -0.587 -1.616 0.711 N09 K8V 14 K8V O01 O1 O 0 1 N N N 7.390 -22.882 -38.219 -5.858 1.515 -0.843 O01 K8V 15 K8V O03 O2 O 0 1 N N N 8.611 -21.077 -38.167 -7.654 0.362 -0.266 O03 K8V 16 K8V O08 O3 O 0 1 N N N 9.265 -18.442 -34.664 -1.335 0.254 -0.220 O08 K8V 17 K8V O15 O4 O 0 1 N N N 7.763 -11.439 -33.655 5.332 -0.624 -1.597 O15 K8V 18 K8V O16 O5 O 0 1 N N N 6.030 -11.689 -34.945 5.446 0.332 0.403 O16 K8V 19 K8V O19 O6 O 0 1 N N N 9.631 -12.794 -35.563 4.017 2.108 -0.055 O19 K8V 20 K8V O20 O7 O 0 1 N N N 10.601 -13.754 -33.867 2.045 2.747 0.735 O20 K8V 21 K8V H1 H1 H 0 1 N N N 9.313 -16.243 -34.326 0.429 0.820 0.763 H1 K8V 22 K8V H2 H2 H 0 1 N N N 6.589 -20.883 -36.139 -5.593 -0.696 1.253 H2 K8V 23 K8V H3 H3 H 0 1 N N N 7.053 -22.563 -35.706 -5.595 -1.490 -0.341 H3 K8V 24 K8V H4 H4 H 0 1 N N N 9.179 -21.927 -34.967 -3.765 0.007 -1.088 H4 K8V 25 K8V H5 H5 H 0 1 N N N 9.149 -20.386 -35.891 -3.763 0.800 0.505 H5 K8V 26 K8V H6 H6 H 0 1 N N N 7.006 -20.556 -33.866 -3.208 -1.363 1.582 H6 K8V 27 K8V H7 H7 H 0 1 N N N 8.654 -20.679 -33.162 -3.210 -2.157 -0.011 H7 K8V 28 K8V H8 H8 H 0 1 N N N 5.105 -16.378 -33.621 1.330 -3.302 0.053 H8 K8V 29 K8V H9 H9 H 0 1 N N N 4.982 -13.928 -33.818 3.665 -2.724 -0.442 H9 K8V 30 K8V H10 H10 H 0 1 N N N 6.376 -18.327 -33.428 -0.788 -2.434 1.193 H10 K8V 31 K8V H11 H11 H 0 1 N N N 8.770 -21.373 -39.055 -8.200 1.077 -0.622 H11 K8V 32 K8V H12 H12 H 0 1 N N N 7.522 -10.531 -33.794 6.254 -0.375 -1.745 H12 K8V 33 K8V H13 H13 H 0 1 N N N 11.311 -13.211 -34.189 2.374 3.656 0.762 H13 K8V 34 # # 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 K8V O01 C02 DOUB N N 1 K8V O03 C02 SING N N 2 K8V C02 C04 SING N N 3 K8V C04 C05 SING N N 4 K8V O19 C18 DOUB N N 5 K8V C05 C06 SING N N 6 K8V O16 C14 DOUB N N 7 K8V O08 C07 DOUB N N 8 K8V C18 C17 SING N N 9 K8V C18 O20 SING N N 10 K8V C17 C21 DOUB Y N 11 K8V C17 C13 SING Y N 12 K8V C14 C13 SING N N 13 K8V C14 O15 SING N N 14 K8V C07 C06 SING N N 15 K8V C07 N09 SING N N 16 K8V C21 C10 SING Y N 17 K8V C13 C12 DOUB Y N 18 K8V C10 N09 SING N N 19 K8V C10 C11 DOUB Y N 20 K8V C12 C11 SING Y N 21 K8V C21 H1 SING N N 22 K8V C04 H2 SING N N 23 K8V C04 H3 SING N N 24 K8V C05 H4 SING N N 25 K8V C05 H5 SING N N 26 K8V C06 H6 SING N N 27 K8V C06 H7 SING N N 28 K8V C11 H8 SING N N 29 K8V C12 H9 SING N N 30 K8V N09 H10 SING N N 31 K8V O03 H11 SING N N 32 K8V O15 H12 SING N N 33 K8V O20 H13 SING N N 34 # # 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 K8V SMILES ACDLabs 12.01 "c1(NC(CCCC(=O)O)=O)ccc(c(c1)C(O)=O)C(O)=O" K8V InChI InChI 1.03 "InChI=1S/C13H13NO7/c15-10(2-1-3-11(16)17)14-7-4-5-8(12(18)19)9(6-7)13(20)21/h4-6H,1-3H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)" K8V InChIKey InChI 1.03 XOVXZYVADZDQHJ-UHFFFAOYSA-N K8V SMILES_CANONICAL CACTVS 3.385 "OC(=O)CCCC(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O" K8V SMILES CACTVS 3.385 "OC(=O)CCCC(=O)Nc1ccc(C(O)=O)c(c1)C(O)=O" K8V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1NC(=O)CCCC(=O)O)C(=O)O)C(=O)O" K8V SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1NC(=O)CCCC(=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 K8V "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(4-carboxybutanoyl)amino]benzene-1,2-dicarboxylic acid" K8V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(5-oxidanyl-5-oxidanylidene-pentanoyl)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 K8V "Create component" 2018-11-09 RCSB K8V "Initial release" 2019-07-03 RCSB ##