data_8IR # _chem_comp.id 8IR _chem_comp.name "N-{4-[(2-chlorophenyl)(pyrimidin-4-yl)carbamoyl]phenyl}-4-methoxybenzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H19 Cl N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-31 _chem_comp.pdbx_modified_date 2016-01-08 _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 458.896 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8IR _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 5AEH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8IR CL CL CL 0 0 N N N -6.082 7.326 1.718 4.076 -1.351 -2.132 CL 8IR 1 8IR CBB CBB C 0 1 Y N N -7.483 7.158 0.666 3.328 -1.887 -0.660 CBB 8IR 2 8IR CBD CBD C 0 1 Y N N -8.730 7.454 1.219 2.960 -3.211 -0.513 CBD 8IR 3 8IR CBE CBE C 0 1 Y N N -9.889 7.351 0.458 2.363 -3.637 0.659 CBE 8IR 4 8IR CBF CBF C 0 1 Y N N -9.832 6.942 -0.869 2.132 -2.741 1.687 CBF 8IR 5 8IR CBG CBG C 0 1 Y N N -8.605 6.648 -1.440 2.497 -1.417 1.546 CBG 8IR 6 8IR CBA CBA C 0 1 Y N N -7.440 6.742 -0.684 3.102 -0.985 0.373 CBA 8IR 7 8IR NAT NAT N 0 1 N N N -6.275 6.444 -1.294 3.479 0.356 0.230 NAT 8IR 8 8IR C4 C4 C 0 1 Y N N -5.329 7.360 -1.460 4.802 0.732 0.431 C4 8IR 9 8IR N3 N3 N 0 1 Y N N -4.122 7.107 -0.910 5.138 2.017 0.487 N3 8IR 10 8IR C2 C2 C 0 1 Y N N -3.078 8.026 -1.051 6.391 2.377 0.679 C2 8IR 11 8IR N1 N1 N 0 1 Y N N -3.282 9.210 -1.778 7.355 1.491 0.822 N1 8IR 12 8IR C6 C6 C 0 1 Y N N -4.547 9.459 -2.354 7.099 0.191 0.778 C6 8IR 13 8IR C5 C5 C 0 1 Y N N -5.568 8.525 -2.191 5.798 -0.233 0.584 C5 8IR 14 8IR CAR CAR C 0 1 N N N -6.093 5.244 -1.878 2.558 1.282 -0.104 CAR 8IR 15 8IR OAS OAS O 0 1 N N N -5.066 4.949 -2.500 2.909 2.406 -0.406 OAS 8IR 16 8IR CAO CAO C 0 1 Y N N -7.116 4.328 -1.645 1.125 0.932 -0.103 CAO 8IR 17 8IR CAP CAP C 0 1 Y N N -7.745 3.621 -2.667 0.172 1.880 0.280 CAP 8IR 18 8IR CAQ CAQ C 0 1 Y N N -8.763 2.707 -2.383 -1.164 1.550 0.280 CAQ 8IR 19 8IR CAN CAN C 0 1 Y N N -7.517 4.121 -0.327 0.717 -0.348 -0.491 CAN 8IR 20 8IR CAM CAM C 0 1 Y N N -8.536 3.216 -0.057 -0.621 -0.671 -0.489 CAM 8IR 21 8IR CAL CAL C 0 1 Y N N -9.162 2.488 -1.065 -1.567 0.274 -0.102 CAL 8IR 22 8IR NAA NAA N 0 1 N N N -10.196 1.665 -0.745 -2.920 -0.057 -0.101 NAA 8IR 23 8IR CAB CAB C 0 1 N N N -10.321 0.389 -1.172 -3.845 0.887 -0.367 CAB 8IR 24 8IR OAC OAC O 0 1 N N N -9.504 -0.229 -1.864 -3.497 1.987 -0.750 OAC 8IR 25 8IR CAD CAD C 0 1 Y N N -11.526 -0.202 -0.755 -5.279 0.585 -0.193 CAD 8IR 26 8IR CAE CAE C 0 1 Y N N -12.580 0.587 -0.291 -6.239 1.562 -0.468 CAE 8IR 27 8IR CAF CAF C 0 1 Y N N -13.790 0.030 0.121 -7.576 1.276 -0.304 CAF 8IR 28 8IR CAG CAG C 0 1 Y N N -13.956 -1.344 0.070 -7.971 0.018 0.134 CAG 8IR 29 8IR OAH OAH O 0 1 N N N -15.124 -1.954 0.464 -9.290 -0.260 0.294 OAH 8IR 30 8IR CAI CAI C 0 1 N N N -16.098 -1.100 1.087 -9.626 -1.573 0.747 CAI 8IR 31 8IR CAJ CAJ C 0 1 Y N N -12.900 -2.139 -0.384 -7.019 -0.957 0.408 CAJ 8IR 32 8IR CAK CAK C 0 1 Y N N -11.702 -1.571 -0.796 -5.680 -0.681 0.242 CAK 8IR 33 8IR HBD HBD H 0 1 N N N -8.795 7.767 2.251 3.139 -3.913 -1.314 HBD 8IR 34 8IR HBE HBE H 0 1 N N N -10.843 7.591 0.903 2.077 -4.672 0.772 HBE 8IR 35 8IR HBF HBF H 0 1 N N N -10.738 6.854 -1.451 1.665 -3.078 2.601 HBF 8IR 36 8IR HBG HBG H 0 1 N N N -8.552 6.345 -2.475 2.316 -0.718 2.350 HBG 8IR 37 8IR H5 H5 H 0 1 N N N -6.540 8.702 -2.628 5.559 -1.286 0.548 H5 8IR 38 8IR H2 H2 H 0 1 N N N -2.117 7.826 -0.602 6.634 3.429 0.720 H2 8IR 39 8IR H6 H6 H 0 1 N N N -4.721 10.365 -2.916 7.897 -0.527 0.896 H6 8IR 40 8IR HAP HAP H 0 1 N N N -7.442 3.781 -3.691 0.484 2.871 0.577 HAP 8IR 41 8IR HAN HAN H 0 1 N N N -7.040 4.660 0.478 1.450 -1.081 -0.792 HAN 8IR 42 8IR HAQ HAQ H 0 1 N N N -9.242 2.168 -3.187 -1.900 2.282 0.576 HAQ 8IR 43 8IR HAM HAM H 0 1 N N N -8.852 3.073 0.966 -0.938 -1.659 -0.789 HAM 8IR 44 8IR HAA HAA H 0 1 N N N -10.914 2.029 -0.152 -3.197 -0.967 0.090 HAA 8IR 45 8IR HAE HAE H 0 1 N N N -12.455 1.659 -0.250 -5.933 2.541 -0.807 HAE 8IR 46 8IR HAK HAK H 0 1 N N N -10.902 -2.204 -1.151 -4.942 -1.441 0.451 HAK 8IR 47 8IR HAF HAF H 0 1 N N N -14.589 0.663 0.476 -8.319 2.031 -0.516 HAF 8IR 48 8IR HAJ HAJ H 0 1 N N N -13.018 -3.212 -0.415 -7.330 -1.934 0.748 HAJ 8IR 49 8IR HAI1 HAI1 H 0 0 N N N -16.985 -1.691 1.358 -9.256 -2.309 0.033 HAI1 8IR 50 8IR HAI2 HAI2 H 0 0 N N N -15.666 -0.651 1.993 -9.169 -1.750 1.721 HAI2 8IR 51 8IR HAI3 HAI3 H 0 0 N N N -16.389 -0.304 0.386 -10.709 -1.662 0.832 HAI3 8IR 52 # 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 8IR CL CBB SING N N 1 8IR CBB CBD SING Y N 2 8IR CBB CBA DOUB Y N 3 8IR CBD CBE DOUB Y N 4 8IR CBE CBF SING Y N 5 8IR CBF CBG DOUB Y N 6 8IR CBG CBA SING Y N 7 8IR CBA NAT SING N N 8 8IR NAT C4 SING N N 9 8IR NAT CAR SING N N 10 8IR C4 N3 DOUB Y N 11 8IR C4 C5 SING Y N 12 8IR N3 C2 SING Y N 13 8IR C2 N1 DOUB Y N 14 8IR N1 C6 SING Y N 15 8IR C6 C5 DOUB Y N 16 8IR CAR OAS DOUB N N 17 8IR CAR CAO SING N N 18 8IR CAO CAP SING Y N 19 8IR CAO CAN DOUB Y N 20 8IR CAP CAQ DOUB Y N 21 8IR CAQ CAL SING Y N 22 8IR CAN CAM SING Y N 23 8IR CAM CAL DOUB Y N 24 8IR CAL NAA SING N N 25 8IR NAA CAB SING N N 26 8IR CAB OAC DOUB N N 27 8IR CAB CAD SING N N 28 8IR CAD CAE SING Y N 29 8IR CAD CAK DOUB Y N 30 8IR CAE CAF DOUB Y N 31 8IR CAF CAG SING Y N 32 8IR CAG OAH SING N N 33 8IR CAG CAJ DOUB Y N 34 8IR OAH CAI SING N N 35 8IR CAJ CAK SING Y N 36 8IR CBD HBD SING N N 37 8IR CBE HBE SING N N 38 8IR CBF HBF SING N N 39 8IR CBG HBG SING N N 40 8IR C5 H5 SING N N 41 8IR C2 H2 SING N N 42 8IR C6 H6 SING N N 43 8IR CAP HAP SING N N 44 8IR CAN HAN SING N N 45 8IR CAQ HAQ SING N N 46 8IR CAM HAM SING N N 47 8IR NAA HAA SING N N 48 8IR CAE HAE SING N N 49 8IR CAK HAK SING N N 50 8IR CAF HAF SING N N 51 8IR CAJ HAJ SING N N 52 8IR CAI HAI1 SING N N 53 8IR CAI HAI2 SING N N 54 8IR CAI HAI3 SING N N 55 # 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 8IR InChI InChI 1.03 "InChI=1S/C25H19ClN4O3/c1-33-20-12-8-17(9-13-20)24(31)29-19-10-6-18(7-11-19)25(32)30(23-14-15-27-16-28-23)22-5-3-2-4-21(22)26/h2-16H,1H3,(H,29,31)" 8IR InChIKey InChI 1.03 XGSDYBUNVFYCTB-UHFFFAOYSA-N 8IR SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)N(c3ccncn3)c4ccccc4Cl" 8IR SMILES CACTVS 3.385 "COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)N(c3ccncn3)c4ccccc4Cl" 8IR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)N(c3ccccc3Cl)c4ccncn4" 8IR SMILES "OpenEye OEToolkits" 1.7.6 "COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)N(c3ccccc3Cl)c4ccncn4" # 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 8IR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(2-chlorophenyl)-4-[(4-methoxyphenyl)carbonylamino]-N-pyrimidin-4-yl-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8IR "Create component" 2015-08-31 EBI 8IR "Initial release" 2016-01-13 RCSB #