data_0C0 # _chem_comp.id 0C0 _chem_comp.name "4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H18 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-29 _chem_comp.pdbx_modified_date 2012-01-20 _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 382.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0C0 _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 3UO4 _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 0C0 N01 N01 N 0 1 Y N N 3.324 31.813 8.772 -1.500 -1.336 -0.656 N01 0C0 1 0C0 N02 N02 N 0 1 Y N N 3.992 31.091 6.646 0.256 0.140 -0.357 N02 0C0 2 0C0 N03 N03 N 0 1 N N N 5.185 28.991 6.333 2.499 -0.515 -0.668 N03 0C0 3 0C0 N04 N04 N 0 1 N N N 2.810 33.187 6.925 -1.939 0.873 -0.027 N04 0C0 4 0C0 C05 C05 C 0 1 Y N N 3.855 30.715 9.334 -0.673 -2.320 -0.974 C05 0C0 5 0C0 C06 C06 C 0 1 Y N N 3.394 31.983 7.448 -1.041 -0.130 -0.354 C06 0C0 6 0C0 C07 C07 C 0 1 Y N N 4.540 29.973 7.167 1.143 -0.801 -0.666 C07 0C0 7 0C0 C08 C08 C 0 1 Y N N 4.481 29.757 8.543 0.688 -2.082 -0.989 C08 0C0 8 0C0 C09 C09 C 0 1 Y N N 5.308 29.156 4.911 2.937 0.796 -0.478 C09 0C0 9 0C0 C10 C10 C 0 1 Y N N 4.169 29.297 4.132 2.103 1.861 -0.788 C10 0C0 10 0C0 C11 C11 C 0 1 Y N N 4.283 29.451 2.758 2.538 3.158 -0.598 C11 0C0 11 0C0 C12 C12 C 0 1 Y N N 5.527 29.462 2.149 3.805 3.405 -0.100 C12 0C0 12 0C0 C13 C13 C 0 1 Y N N 6.665 29.317 2.926 4.646 2.356 0.213 C13 0C0 13 0C0 C14 C14 C 0 1 Y N N 6.560 29.163 4.302 4.217 1.043 0.033 C14 0C0 14 0C0 C15 C15 C 0 1 Y N N 7.810 29.015 5.107 5.117 -0.087 0.367 C15 0C0 15 0C0 C16 C16 C 0 1 Y N N 2.367 33.404 5.579 -3.298 0.587 0.067 C16 0C0 16 0C0 C17 C17 C 0 1 Y N N 1.321 34.293 5.368 -4.079 1.232 1.021 C17 0C0 17 0C0 C18 C18 C 0 1 Y N N 0.866 34.549 4.084 -5.423 0.952 1.117 C18 0C0 18 0C0 C19 C19 C 0 1 Y N N 1.461 33.914 3.003 -6.004 0.018 0.254 C19 0C0 19 0C0 C20 C20 C 0 1 Y N N 2.513 33.028 3.209 -5.216 -0.629 -0.704 C20 0C0 20 0C0 C21 C21 C 0 1 Y N N 2.969 32.776 4.497 -3.874 -0.340 -0.797 C21 0C0 21 0C0 C22 C22 C 0 1 N N N 0.965 34.190 1.622 -7.442 -0.289 0.357 C22 0C0 22 0C0 C23 C23 C 0 1 Y N N 8.186 27.776 5.606 4.658 -1.135 1.164 C23 0C0 23 0C0 C24 C24 C 0 1 Y N N 9.352 27.656 6.346 5.499 -2.184 1.471 C24 0C0 24 0C0 C25 C25 C 0 1 Y N N 10.140 28.772 6.584 6.796 -2.198 0.991 C25 0C0 25 0C0 C26 C26 C 0 1 Y N N 9.768 30.010 6.086 7.257 -1.161 0.200 C26 0C0 26 0C0 C27 C27 C 0 1 Y N N 8.603 30.129 5.345 6.423 -0.109 -0.119 C27 0C0 27 0C0 O28 O28 O 0 1 N N N 1.671 33.869 0.629 -7.944 -1.104 -0.391 O28 0C0 28 0C0 O29 O29 O 0 1 N N N -0.157 34.743 1.450 -8.199 0.335 1.281 O29 0C0 29 0C0 H1 H1 H 0 1 N N N 5.560 28.167 6.758 3.145 -1.227 -0.802 H1 0C0 30 0C0 H2 H2 H 0 1 N N N 2.702 33.949 7.563 -1.620 1.775 0.136 H2 0C0 31 0C0 H3 H3 H 0 1 N N N 3.796 30.575 10.403 -1.058 -3.299 -1.218 H3 0C0 32 0C0 H4 H4 H 0 1 N N N 4.910 28.869 8.983 1.383 -2.867 -1.244 H4 0C0 33 0C0 H5 H5 H 0 1 N N N 3.193 29.287 4.595 1.113 1.675 -1.178 H5 0C0 34 0C0 H6 H6 H 0 1 N N N 3.393 29.563 2.157 1.886 3.984 -0.841 H6 0C0 35 0C0 H7 H7 H 0 1 N N N 5.609 29.582 1.079 4.137 4.422 0.046 H7 0C0 36 0C0 H8 H8 H 0 1 N N N 7.639 29.324 2.459 5.634 2.553 0.602 H8 0C0 37 0C0 H9 H9 H 0 1 N N N 0.859 34.788 6.210 -3.630 1.954 1.688 H9 0C0 38 0C0 H10 H10 H 0 1 N N N 0.051 35.240 3.925 -6.028 1.453 1.858 H10 0C0 39 0C0 H11 H11 H 0 1 N N N 2.976 32.535 2.367 -5.661 -1.351 -1.372 H11 0C0 40 0C0 H12 H12 H 0 1 N N N 3.790 32.093 4.656 -3.265 -0.839 -1.537 H12 0C0 41 0C0 H13 H13 H 0 1 N N N 7.572 26.908 5.418 3.645 -1.125 1.540 H13 0C0 42 0C0 H14 H14 H 0 1 N N N 9.647 26.693 6.737 5.144 -2.996 2.089 H14 0C0 43 0C0 H15 H15 H 0 1 N N N 11.048 28.676 7.160 7.451 -3.021 1.234 H15 0C0 44 0C0 H16 H16 H 0 1 N N N 10.383 30.878 6.274 8.271 -1.176 -0.172 H16 0C0 45 0C0 H17 H17 H 0 1 N N N 8.311 31.092 4.951 6.782 0.698 -0.741 H17 0C0 46 0C0 H18 H18 H 0 1 N N N -0.321 34.846 0.520 -9.137 0.101 1.310 H18 0C0 47 # 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 0C0 O28 C22 DOUB N N 1 0C0 O29 C22 SING N N 2 0C0 C22 C19 SING N N 3 0C0 C12 C11 DOUB Y N 4 0C0 C12 C13 SING Y N 5 0C0 C11 C10 SING Y N 6 0C0 C13 C14 DOUB Y N 7 0C0 C19 C20 DOUB Y N 8 0C0 C19 C18 SING Y N 9 0C0 C20 C21 SING Y N 10 0C0 C18 C17 DOUB Y N 11 0C0 C10 C09 DOUB Y N 12 0C0 C14 C09 SING Y N 13 0C0 C14 C15 SING N N 14 0C0 C21 C16 DOUB Y N 15 0C0 C09 N03 SING N N 16 0C0 C15 C27 DOUB Y N 17 0C0 C15 C23 SING Y N 18 0C0 C27 C26 SING Y N 19 0C0 C17 C16 SING Y N 20 0C0 C16 N04 SING N N 21 0C0 C23 C24 DOUB Y N 22 0C0 C26 C25 DOUB Y N 23 0C0 N03 C07 SING N N 24 0C0 C24 C25 SING Y N 25 0C0 N02 C07 DOUB Y N 26 0C0 N02 C06 SING Y N 27 0C0 N04 C06 SING N N 28 0C0 C07 C08 SING Y N 29 0C0 C06 N01 DOUB Y N 30 0C0 C08 C05 DOUB Y N 31 0C0 N01 C05 SING Y N 32 0C0 N03 H1 SING N N 33 0C0 N04 H2 SING N N 34 0C0 C05 H3 SING N N 35 0C0 C08 H4 SING N N 36 0C0 C10 H5 SING N N 37 0C0 C11 H6 SING N N 38 0C0 C12 H7 SING N N 39 0C0 C13 H8 SING N N 40 0C0 C17 H9 SING N N 41 0C0 C18 H10 SING N N 42 0C0 C20 H11 SING N N 43 0C0 C21 H12 SING N N 44 0C0 C23 H13 SING N N 45 0C0 C24 H14 SING N N 46 0C0 C25 H15 SING N N 47 0C0 C26 H16 SING N N 48 0C0 C27 H17 SING N N 49 0C0 O29 H18 SING N N 50 # 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 0C0 SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc4ccccc4c3ccccc3" 0C0 InChI InChI 1.03 "InChI=1S/C23H18N4O2/c28-22(29)17-10-12-18(13-11-17)25-23-24-15-14-21(27-23)26-20-9-5-4-8-19(20)16-6-2-1-3-7-16/h1-15H,(H,28,29)(H2,24,25,26,27)" 0C0 InChIKey InChI 1.03 RSUKUXYTJJCQKG-UHFFFAOYSA-N 0C0 SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc(Nc2nccc(Nc3ccccc3c4ccccc4)n2)cc1" 0C0 SMILES CACTVS 3.370 "OC(=O)c1ccc(Nc2nccc(Nc3ccccc3c4ccccc4)n2)cc1" 0C0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2ccccc2Nc3ccnc(n3)Nc4ccc(cc4)C(=O)O" 0C0 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2ccccc2Nc3ccnc(n3)Nc4ccc(cc4)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 0C0 "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic acid" 0C0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[4-[(2-phenylphenyl)amino]pyrimidin-2-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 0C0 "Create component" 2011-11-29 RCSB #