data_ER9 # _chem_comp.id ER9 _chem_comp.name "3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbonylamino]benzoic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H9 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-01-21 _chem_comp.pdbx_modified_date 2020-06-19 _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 299.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ER9 _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 6LRL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 ER9 C4 C1 C 0 1 Y N N 12.457 -17.807 16.608 -1.384 0.135 0.121 C4 ER9 1 ER9 C5 C2 C 0 1 N N N 12.359 -17.348 15.202 -0.023 -0.403 -0.030 C5 ER9 2 ER9 C6 C3 C 0 1 Y N N 12.970 -19.169 13.642 2.324 -0.217 0.308 C6 ER9 3 ER9 C11 C4 C 0 1 Y N N 13.106 -20.507 14.003 3.414 0.586 0.009 C11 ER9 4 ER9 C7 C5 C 0 1 Y N N 13.754 -18.650 12.613 2.508 -1.569 0.572 C7 ER9 5 ER9 C8 C6 C 0 1 Y N N 14.640 -19.470 11.946 3.777 -2.118 0.540 C8 ER9 6 ER9 C9 C7 C 0 1 Y N N 14.772 -20.801 12.302 4.868 -1.327 0.244 C9 ER9 7 ER9 C10 C8 C 0 1 Y N N 14.001 -21.328 13.330 4.694 0.031 -0.030 C10 ER9 8 ER9 C12 C9 C 0 1 N N N 14.140 -22.767 13.724 5.860 0.879 -0.347 C12 ER9 9 ER9 N1 N1 N 0 1 Y N N 12.844 -21.429 20.942 -7.045 0.409 -0.076 N1 ER9 10 ER9 N2 N2 N 0 1 Y N N 13.142 -22.214 19.833 -6.799 -0.753 -0.567 N2 ER9 11 ER9 C3 C10 C 0 1 Y N N 12.633 -19.073 18.340 -3.549 0.364 0.099 C3 ER9 12 ER9 N3 N3 N 0 1 Y N N 12.785 -20.181 19.172 -4.912 0.147 -0.071 N3 ER9 13 ER9 C1 C11 C 0 1 Y N N 12.634 -20.228 20.522 -5.928 1.003 0.244 C1 ER9 14 ER9 C2 C12 C 0 1 Y N N 13.095 -21.450 18.795 -5.512 -0.965 -0.587 C2 ER9 15 ER9 N4 N4 N 0 1 Y N N 12.610 -19.108 16.961 -2.557 -0.498 -0.219 N4 ER9 16 ER9 N5 N5 N 0 1 Y N N 12.371 -16.995 17.647 -1.710 1.312 0.613 N5 ER9 17 ER9 N6 N6 N 0 1 Y N N 12.492 -17.799 18.733 -2.989 1.446 0.599 N6 ER9 18 ER9 N7 N7 N 0 1 N N N 12.062 -18.347 14.341 1.039 0.335 0.348 N7 ER9 19 ER9 O1 O1 O 0 1 N N N 12.553 -16.178 14.891 0.143 -1.514 -0.497 O1 ER9 20 ER9 O2 O2 O 0 1 N N N 13.334 -23.221 14.558 7.096 0.343 -0.374 O2 ER9 21 ER9 O3 O3 O 0 1 N N N 15.065 -23.424 13.208 5.706 2.061 -0.585 O3 ER9 22 ER9 H1 H1 H 0 1 N N N 12.512 -20.908 14.811 3.274 1.638 -0.194 H1 ER9 23 ER9 H2 H2 H 0 1 N N N 13.668 -17.609 12.339 1.658 -2.192 0.805 H2 ER9 24 ER9 H3 H3 H 0 1 N N N 15.236 -19.070 11.139 3.914 -3.168 0.751 H3 ER9 25 ER9 H4 H4 H 0 1 N N N 15.476 -21.431 11.779 5.858 -1.760 0.220 H4 ER9 26 ER9 H5 H5 H 0 1 N N N 12.377 -19.387 21.148 -5.826 1.987 0.677 H5 ER9 27 ER9 H6 H6 H 0 1 N N N 13.275 -21.770 17.779 -5.014 -1.854 -0.945 H6 ER9 28 ER9 H7 H7 H 0 1 N N N 12.688 -19.905 16.362 -2.652 -1.382 -0.607 H7 ER9 29 ER9 H8 H8 H 0 1 N N N 11.090 -18.523 14.182 0.913 1.249 0.648 H8 ER9 30 ER9 H9 H9 H 0 1 N N N 13.537 -24.133 14.732 7.828 0.938 -0.587 H9 ER9 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 ER9 C8 C9 DOUB Y N 1 ER9 C8 C7 SING Y N 2 ER9 C9 C10 SING Y N 3 ER9 C7 C6 DOUB Y N 4 ER9 O3 C12 DOUB N N 5 ER9 C10 C12 SING N N 6 ER9 C10 C11 DOUB Y N 7 ER9 C6 C11 SING Y N 8 ER9 C6 N7 SING N N 9 ER9 C12 O2 SING N N 10 ER9 N7 C5 SING N N 11 ER9 O1 C5 DOUB N N 12 ER9 C5 C4 SING N N 13 ER9 C4 N4 SING Y N 14 ER9 C4 N5 DOUB Y N 15 ER9 N4 C3 SING Y N 16 ER9 N5 N6 SING Y N 17 ER9 C3 N6 DOUB Y N 18 ER9 C3 N3 SING N N 19 ER9 C2 N3 SING Y N 20 ER9 C2 N2 DOUB Y N 21 ER9 N3 C1 SING Y N 22 ER9 N2 N1 SING Y N 23 ER9 C1 N1 DOUB Y N 24 ER9 C11 H1 SING N N 25 ER9 C7 H2 SING N N 26 ER9 C8 H3 SING N N 27 ER9 C9 H4 SING N N 28 ER9 C1 H5 SING N N 29 ER9 C2 H6 SING N N 30 ER9 N4 H7 SING N N 31 ER9 N7 H8 SING N N 32 ER9 O2 H9 SING N N 33 # # 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 ER9 InChI InChI 1.03 "InChI=1S/C12H9N7O3/c20-10(15-8-3-1-2-7(4-8)11(21)22)9-16-12(18-17-9)19-5-13-14-6-19/h1-6H,(H,15,20)(H,21,22)(H,16,17,18)" ER9 InChIKey InChI 1.03 JGTCMCVJBJKSBL-UHFFFAOYSA-N ER9 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1cccc(NC(=O)c2[nH]c(nn2)n3cnnc3)c1" ER9 SMILES CACTVS 3.385 "OC(=O)c1cccc(NC(=O)c2[nH]c(nn2)n3cnnc3)c1" ER9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NC(=O)c2[nH]c(nn2)n3cnnc3)C(=O)O" ER9 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)NC(=O)c2[nH]c(nn2)n3cnnc3)C(=O)O" # _pdbx_chem_comp_identifier.comp_id ER9 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "3-[[5-(1,2,4-triazol-4-yl)-4~{H}-1,2,4-triazol-3-yl]carbonylamino]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 ER9 "Create component" 2020-01-21 PDBJ ER9 "Initial release" 2020-06-24 RCSB ##