data_NHI # _chem_comp.id NHI _chem_comp.name ;4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H14 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-24 _chem_comp.pdbx_modified_date 2012-08-17 _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 350.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NHI _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 4DEA _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 NHI C01 C01 C 0 1 N N N -6.939 -29.582 1.184 5.966 -2.115 -0.188 C01 NHI 1 NHI N01 N01 N 0 1 N N N -3.133 -33.108 6.996 -1.141 -0.340 0.047 N01 NHI 2 NHI O01 O01 O 0 1 N N N -5.923 -29.611 0.176 6.978 -2.078 -0.859 O01 NHI 3 NHI N02 N02 N 0 1 Y N N -4.333 -31.115 6.766 0.718 1.075 0.112 N02 NHI 4 NHI O02 O02 O 0 1 N N N -8.112 -29.680 0.874 5.640 -3.241 0.476 O02 NHI 5 NHI N03 N03 N 0 1 Y N N -3.648 -31.987 8.905 -1.406 1.965 0.326 N03 NHI 6 NHI N04 N04 N 0 1 N N N -5.528 -29.112 6.707 2.648 2.428 0.165 N04 NHI 7 NHI C05 C05 C 0 1 Y N N -3.071 -33.035 3.281 -4.654 0.229 -0.839 C05 NHI 8 NHI C06 C06 C 0 1 Y N N -1.916 -33.828 3.036 -5.271 -0.824 -0.157 C06 NHI 9 NHI C07 C07 C 0 1 Y N N -1.189 -34.372 4.152 -4.497 -1.715 0.594 C07 NHI 10 NHI C08 C08 C 0 1 Y N N -1.616 -34.112 5.486 -3.132 -1.552 0.659 C08 NHI 11 NHI C09 C09 C 0 1 Y N N -2.768 -33.314 5.740 -2.522 -0.502 -0.021 C09 NHI 12 NHI C10 C10 C 0 1 Y N N -3.489 -32.787 4.611 -3.289 0.386 -0.770 C10 NHI 13 NHI C11 C11 C 0 1 N N N -1.498 -34.064 1.741 -6.734 -0.995 -0.229 C11 NHI 14 NHI C12 C12 C 0 1 Y N N -3.712 -32.055 7.542 -0.597 0.929 0.164 C12 NHI 15 NHI C13 C13 C 0 1 Y N N -4.918 -30.044 7.405 1.270 2.279 0.221 C13 NHI 16 NHI C14 C14 C 0 1 Y N N -4.895 -29.891 8.794 0.443 3.391 0.392 C14 NHI 17 NHI C15 C15 C 0 1 Y N N -4.240 -30.905 9.500 -0.923 3.194 0.441 C15 NHI 18 NHI C16 C16 C 0 1 Y N N -5.836 -29.211 5.438 3.467 1.307 0.078 C16 NHI 19 NHI C17 C17 C 0 1 Y N N -7.201 -29.190 5.030 4.627 1.352 -0.691 C17 NHI 20 NHI C18 C18 C 0 1 Y N N -7.543 -29.307 3.652 5.439 0.244 -0.780 C18 NHI 21 NHI C19 C19 C 0 1 Y N N -6.517 -29.446 2.671 5.099 -0.927 -0.095 C19 NHI 22 NHI C20 C20 C 0 1 Y N N -5.161 -29.461 3.072 3.933 -0.969 0.676 C20 NHI 23 NHI C21 C21 C 0 1 Y N N -4.819 -29.343 4.438 3.128 0.144 0.764 C21 NHI 24 NHI O25 O25 O 0 1 N N N -2.284 -34.078 0.818 -7.405 -0.221 -0.881 O25 NHI 25 NHI O26 O26 O 0 1 N N N -0.213 -34.262 1.484 -7.326 -2.011 0.429 O26 NHI 26 NHI HN01 HN01 H 0 0 N N N -2.942 -33.862 7.624 -0.559 -1.116 0.012 HN01 NHI 27 NHI HO02 HO02 H 0 0 N N N -8.184 -29.768 -0.069 6.239 -3.994 0.385 HO02 NHI 28 NHI HN04 HN04 H 0 0 N N N -5.775 -28.266 7.179 3.041 3.315 0.187 HN04 NHI 29 NHI H05 H05 H 0 1 N N N -3.629 -32.622 2.453 -5.248 0.916 -1.424 H05 NHI 30 NHI H07 H07 H 0 1 N N N -0.314 -34.981 3.977 -4.970 -2.529 1.122 H07 NHI 31 NHI H08 H08 H 0 1 N N N -1.060 -34.525 6.314 -2.534 -2.240 1.239 H08 NHI 32 NHI H10 H10 H 0 1 N N N -4.371 -32.187 4.783 -2.812 1.197 -1.300 H10 NHI 33 NHI H14 H14 H 0 1 N N N -5.352 -29.047 9.289 0.862 4.382 0.484 H14 NHI 34 NHI H15 H15 H 0 1 N N N -4.199 -30.830 10.577 -1.591 4.032 0.573 H15 NHI 35 NHI H17 H17 H 0 1 N N N -7.981 -29.085 5.770 4.889 2.256 -1.219 H17 NHI 36 NHI H18 H18 H 0 1 N N N -8.580 -29.290 3.350 6.338 0.280 -1.377 H18 NHI 37 NHI H20 H20 H 0 1 N N N -4.383 -29.563 2.330 3.667 -1.872 1.205 H20 NHI 38 NHI H21 H21 H 0 1 N N N -3.780 -29.352 4.731 2.228 0.112 1.360 H21 NHI 39 NHI HO26 HO26 H 0 0 N N N -0.093 -34.394 0.551 -8.288 -2.082 0.352 HO26 NHI 40 # 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 NHI O01 C01 DOUB N N 1 NHI O02 C01 SING N N 2 NHI C01 C19 SING N N 3 NHI C09 N01 SING N N 4 NHI N01 C12 SING N N 5 NHI N01 HN01 SING N N 6 NHI N02 C13 DOUB Y N 7 NHI N02 C12 SING Y N 8 NHI O02 HO02 SING N N 9 NHI C12 N03 DOUB Y N 10 NHI N03 C15 SING Y N 11 NHI C16 N04 SING N N 12 NHI N04 C13 SING N N 13 NHI N04 HN04 SING N N 14 NHI C06 C05 DOUB Y N 15 NHI C05 C10 SING Y N 16 NHI C05 H05 SING N N 17 NHI C11 C06 SING N N 18 NHI C06 C07 SING Y N 19 NHI C07 C08 DOUB Y N 20 NHI C07 H07 SING N N 21 NHI C08 C09 SING Y N 22 NHI C08 H08 SING N N 23 NHI C10 C09 DOUB Y N 24 NHI C10 H10 SING N N 25 NHI O25 C11 DOUB N N 26 NHI O26 C11 SING N N 27 NHI C13 C14 SING Y N 28 NHI C14 C15 DOUB Y N 29 NHI C14 H14 SING N N 30 NHI C15 H15 SING N N 31 NHI C21 C16 DOUB Y N 32 NHI C17 C16 SING Y N 33 NHI C18 C17 DOUB Y N 34 NHI C17 H17 SING N N 35 NHI C19 C18 SING Y N 36 NHI C18 H18 SING N N 37 NHI C19 C20 DOUB Y N 38 NHI C20 C21 SING Y N 39 NHI C20 H20 SING N N 40 NHI C21 H21 SING N N 41 NHI O26 HO26 SING N N 42 # 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 NHI SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1)Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3" NHI InChI InChI 1.03 "InChI=1S/C18H14N4O4/c23-16(24)11-1-5-13(6-2-11)20-15-9-10-19-18(22-15)21-14-7-3-12(4-8-14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)" NHI InChIKey InChI 1.03 PZRUXYWYONKHDD-UHFFFAOYSA-N NHI SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc(Nc2ccnc(Nc3ccc(cc3)C(O)=O)n2)cc1" NHI SMILES CACTVS 3.370 "OC(=O)c1ccc(Nc2ccnc(Nc3ccc(cc3)C(O)=O)n2)cc1" NHI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)O)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O" NHI SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1C(=O)O)Nc2ccnc(n2)Nc3ccc(cc3)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 NHI "SYSTEMATIC NAME" ACDLabs 12.01 ;4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid ; NHI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[2-[(4-carboxyphenyl)amino]pyrimidin-4-yl]amino]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 NHI "Create component" 2012-01-24 RCSB #