data_0C6 # _chem_comp.id 0C6 _chem_comp.name "4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H12 Cl F 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 358.754 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0C6 _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 3UOK _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 0C6 CL1 CL1 CL 0 0 N N N -2.971 29.571 9.344 5.939 -0.715 0.773 CL1 0C6 1 0C6 C02 C02 C 0 1 Y N N -3.993 30.774 8.703 4.968 0.645 0.302 C02 0C6 2 0C6 C03 C03 C 0 1 Y N N -3.443 32.028 8.514 5.486 1.925 0.378 C03 0C6 3 0C6 C04 C04 C 0 1 Y N N -4.234 33.053 8.008 4.713 3.008 0.003 C04 0C6 4 0C6 C05 C05 C 0 1 Y N N -5.571 32.806 7.706 3.420 2.816 -0.449 C05 0C6 5 0C6 C06 C06 C 0 1 Y N N -6.121 31.550 7.904 2.896 1.540 -0.528 C06 0C6 6 0C6 C07 C07 C 0 1 Y N N -5.339 30.523 8.414 3.671 0.449 -0.158 C07 0C6 7 0C6 N08 N08 N 0 1 N N N -5.939 29.212 8.605 3.144 -0.844 -0.236 N08 0C6 8 0C6 C09 C09 C 0 1 Y N N -6.720 28.837 9.757 1.770 -1.031 -0.284 C09 0C6 9 0C6 C10 C10 C 0 1 Y N N -6.936 27.472 10.024 1.234 -2.306 -0.490 C10 0C6 10 0C6 C12 C12 C 0 1 Y N N -7.697 27.129 11.151 -0.141 -2.444 -0.530 C12 0C6 11 0C6 N13 N13 N 0 1 Y N N -8.200 28.099 11.952 -0.904 -1.372 -0.372 N13 0C6 12 0C6 C14 C14 C 0 1 Y N N -7.973 29.373 11.656 -0.368 -0.177 -0.178 C14 0C6 13 0C6 N15 N15 N 0 1 N N N -8.551 30.330 12.550 -1.203 0.919 -0.016 N15 0C6 14 0C6 C16 C16 C 0 1 Y N N -8.771 31.765 12.164 -2.582 0.742 0.044 C16 0C6 15 0C6 C17 C17 C 0 1 Y N N -8.201 32.310 11.006 -3.429 1.683 -0.534 C17 0C6 16 0C6 C18 C18 C 0 1 Y N N -8.413 33.642 10.669 -4.793 1.511 -0.477 C18 0C6 17 0C6 C19 C19 C 0 1 Y N N -9.193 34.446 11.497 -5.328 0.388 0.163 C19 0C6 18 0C6 C20 C20 C 0 1 N N N -9.473 35.891 11.150 -6.788 0.200 0.226 C20 0C6 19 0C6 O21 O21 O 0 1 N N N -10.370 36.488 11.775 -7.302 -0.883 0.843 O21 0C6 20 0C6 O22 O22 O 0 1 N N N -8.865 36.494 10.212 -7.529 1.021 -0.278 O22 0C6 21 0C6 C23 C23 C 0 1 Y N N -9.766 33.901 12.648 -4.474 -0.556 0.742 C23 0C6 22 0C6 C24 C24 C 0 1 Y N N -9.550 32.572 12.990 -3.111 -0.380 0.676 C24 0C6 23 0C6 N25 N25 N 0 1 Y N N -7.233 29.761 10.588 0.943 -0.002 -0.128 N25 0C6 24 0C6 F11 F11 F 0 1 N N N -6.420 26.506 9.225 2.042 -3.378 -0.648 F11 0C6 25 0C6 H1 H1 H 0 1 N N N -2.407 32.210 8.758 6.495 2.078 0.731 H1 0C6 26 0C6 H2 H2 H 0 1 N N N -3.814 34.035 7.850 5.119 4.007 0.064 H2 0C6 27 0C6 H3 H3 H 0 1 N N N -6.186 33.602 7.313 2.818 3.665 -0.737 H3 0C6 28 0C6 H4 H4 H 0 1 N N N -7.158 31.370 7.662 1.887 1.391 -0.881 H4 0C6 29 0C6 H5 H5 H 0 1 N N N -5.801 28.526 7.891 3.739 -1.610 -0.258 H5 0C6 30 0C6 H6 H6 H 0 1 N N N -7.882 26.090 11.381 -0.588 -3.414 -0.688 H6 0C6 31 0C6 H7 H7 H 0 1 N N N -8.818 30.032 13.466 -0.825 1.810 0.055 H7 0C6 32 0C6 H8 H8 H 0 1 N N N -7.590 31.688 10.368 -3.015 2.550 -1.028 H8 0C6 33 0C6 H9 H9 H 0 1 N N N -7.975 34.051 9.770 -5.450 2.242 -0.925 H9 0C6 34 0C6 H10 H10 H 0 1 N N N -10.468 37.367 11.428 -8.266 -0.963 0.859 H10 0C6 35 0C6 H11 H11 H 0 1 N N N -10.385 34.520 13.280 -4.884 -1.424 1.237 H11 0C6 36 0C6 H12 H12 H 0 1 N N N -9.984 32.166 13.892 -2.451 -1.111 1.120 H12 0C6 37 # 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 0C6 C05 C06 DOUB Y N 1 0C6 C05 C04 SING Y N 2 0C6 C06 C07 SING Y N 3 0C6 C04 C03 DOUB Y N 4 0C6 C07 N08 SING N N 5 0C6 C07 C02 DOUB Y N 6 0C6 C03 C02 SING Y N 7 0C6 N08 C09 SING N N 8 0C6 C02 CL1 SING N N 9 0C6 F11 C10 SING N N 10 0C6 C09 C10 DOUB Y N 11 0C6 C09 N25 SING Y N 12 0C6 C10 C12 SING Y N 13 0C6 O22 C20 DOUB N N 14 0C6 N25 C14 DOUB Y N 15 0C6 C18 C17 DOUB Y N 16 0C6 C18 C19 SING Y N 17 0C6 C17 C16 SING Y N 18 0C6 C20 C19 SING N N 19 0C6 C20 O21 SING N N 20 0C6 C12 N13 DOUB Y N 21 0C6 C19 C23 DOUB Y N 22 0C6 C14 N13 SING Y N 23 0C6 C14 N15 SING N N 24 0C6 C16 N15 SING N N 25 0C6 C16 C24 DOUB Y N 26 0C6 C23 C24 SING Y N 27 0C6 C03 H1 SING N N 28 0C6 C04 H2 SING N N 29 0C6 C05 H3 SING N N 30 0C6 C06 H4 SING N N 31 0C6 N08 H5 SING N N 32 0C6 C12 H6 SING N N 33 0C6 N15 H7 SING N N 34 0C6 C17 H8 SING N N 35 0C6 C18 H9 SING N N 36 0C6 O21 H10 SING N N 37 0C6 C23 H11 SING N N 38 0C6 C24 H12 SING N N 39 # 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 0C6 SMILES ACDLabs 12.01 "O=C(O)c1ccc(cc1)Nc2nc(c(F)cn2)Nc3ccccc3Cl" 0C6 InChI InChI 1.03 "InChI=1S/C17H12ClFN4O2/c18-12-3-1-2-4-14(12)22-15-13(19)9-20-17(23-15)21-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)" 0C6 InChIKey InChI 1.03 BLFRZPJRKJLHGU-UHFFFAOYSA-N 0C6 SMILES_CANONICAL CACTVS 3.370 "OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1" 0C6 SMILES CACTVS 3.370 "OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1" 0C6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)O)F)Cl" 0C6 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)O)F)Cl" # 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 0C6 "SYSTEMATIC NAME" ACDLabs 12.01 "4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid" 0C6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[4-[(2-chlorophenyl)amino]-5-fluoranyl-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 0C6 "Create component" 2011-11-29 RCSB #