data_CJ5 # _chem_comp.id CJ5 _chem_comp.name "1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 F3 N8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-04 _chem_comp.pdbx_modified_date 2014-09-05 _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 522.525 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CJ5 _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 4J8M _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 CJ5 O01 O01 O 0 1 N N N 117.963 104.836 154.503 -3.611 -0.161 0.332 O01 CJ5 1 CJ5 C02 C02 C 0 1 N N N 116.890 105.236 154.945 -3.938 0.389 -0.702 C02 CJ5 2 CJ5 N03 N03 N 0 1 N N N 115.906 105.939 154.148 -5.244 0.575 -0.982 N03 CJ5 3 CJ5 C04 C04 C 0 1 Y N N 115.991 106.269 152.732 -6.217 0.238 -0.035 C04 CJ5 4 CJ5 C05 C05 C 0 1 Y N N 114.826 106.633 152.058 -5.949 0.384 1.320 C05 CJ5 5 CJ5 C06 C06 C 0 1 Y N N 114.872 106.941 150.690 -6.912 0.052 2.253 C06 CJ5 6 CJ5 C07 C07 C 0 1 Y N N 116.096 106.888 150.003 -8.143 -0.425 1.838 C07 CJ5 7 CJ5 C08 C08 C 0 1 Y N N 117.267 106.517 150.679 -8.412 -0.571 0.490 C08 CJ5 8 CJ5 C09 C09 C 0 1 N N N 118.587 106.463 149.941 -9.754 -1.091 0.043 C09 CJ5 9 CJ5 F10 F10 F 0 1 N N N 119.200 105.313 150.197 -10.550 -1.354 1.163 F10 CJ5 10 CJ5 F11 F11 F 0 1 N N N 119.352 107.463 150.376 -10.382 -0.133 -0.760 F11 CJ5 11 CJ5 F12 F12 F 0 1 N N N 118.379 106.588 148.631 -9.577 -2.270 -0.690 F12 CJ5 12 CJ5 C13 C13 C 0 1 Y N N 117.221 106.205 152.039 -7.455 -0.236 -0.448 C13 CJ5 13 CJ5 N14 N14 N 0 1 N N N 116.493 105.054 156.338 -2.996 0.816 -1.566 N14 CJ5 14 CJ5 C15 C15 C 0 1 Y N N 117.283 104.410 157.329 -1.639 0.716 -1.229 C15 CJ5 15 CJ5 C16 C16 C 0 1 Y N N 118.650 104.194 157.182 -1.185 -0.371 -0.495 C16 CJ5 16 CJ5 C17 C17 C 0 1 Y N N 119.353 103.565 158.185 0.152 -0.470 -0.162 C17 CJ5 17 CJ5 C18 C18 C 0 1 Y N N 116.632 103.994 158.477 -0.749 1.701 -1.634 C18 CJ5 18 CJ5 C19 C19 C 0 1 Y N N 117.338 103.364 159.482 0.588 1.603 -1.302 C19 CJ5 19 CJ5 C20 C20 C 0 1 Y N N 118.696 103.155 159.331 1.041 0.518 -0.563 C20 CJ5 20 CJ5 N21 N21 N 0 1 N N N 119.418 102.491 160.364 2.397 0.418 -0.226 N21 CJ5 21 CJ5 C22 C22 C 0 1 Y N N 119.933 103.207 161.498 3.133 1.563 0.027 C22 CJ5 22 CJ5 N23 N23 N 0 1 Y N N 120.694 102.531 162.386 2.515 2.735 0.062 N23 CJ5 23 CJ5 C24 C24 C 0 1 Y N N 121.195 103.154 163.459 3.185 3.852 0.303 C24 CJ5 24 CJ5 C25 C25 C 0 1 Y N N 120.931 104.508 163.675 4.548 3.789 0.519 C25 CJ5 25 CJ5 C26 C26 C 0 1 Y N N 120.132 105.164 162.717 5.173 2.541 0.476 C26 CJ5 26 CJ5 N27 N27 N 0 1 N N N 119.847 106.566 162.955 6.538 2.430 0.687 N27 CJ5 27 CJ5 C28 C28 C 0 1 Y N N 119.191 107.451 162.007 7.174 1.192 0.523 C28 CJ5 28 CJ5 N29 N29 N 0 1 Y N N 118.913 108.722 162.353 8.424 0.923 0.818 N29 CJ5 29 CJ5 N30 N30 N 0 1 Y N N 118.308 109.327 161.289 8.666 -0.421 0.506 N30 CJ5 30 CJ5 C31 C31 C 0 1 Y N N 118.171 108.459 160.287 7.525 -0.949 0.015 C31 CJ5 31 CJ5 C32 C32 C 0 1 N N N 117.515 108.891 158.960 7.331 -2.370 -0.446 C32 CJ5 32 CJ5 C33 C33 C 0 1 N N N 118.289 108.808 157.706 8.622 -2.893 -1.100 C33 CJ5 33 CJ5 C34 C34 C 0 1 N N N 117.290 108.557 156.604 9.080 -4.106 -0.265 C34 CJ5 34 CJ5 C35 C35 C 0 1 N N N 115.982 108.209 157.277 7.785 -4.604 0.422 C35 CJ5 35 CJ5 C36 C36 C 0 1 N N N 116.172 108.330 158.743 7.048 -3.284 0.764 C36 CJ5 36 CJ5 C37 C37 C 0 1 Y N N 118.720 107.240 160.678 6.584 0.022 0.019 C37 CJ5 37 CJ5 N38 N38 N 0 1 Y N N 119.638 104.508 161.651 4.437 1.460 0.235 N38 CJ5 38 CJ5 H031 H031 H 0 0 N N N 115.076 106.230 154.623 -5.508 0.941 -1.840 H031 CJ5 39 CJ5 H051 H051 H 0 0 N N N 113.887 106.678 152.590 -4.989 0.756 1.645 H051 CJ5 40 CJ5 H061 H061 H 0 0 N N N 113.969 107.218 150.167 -6.705 0.164 3.306 H061 CJ5 41 CJ5 H071 H071 H 0 0 N N N 116.135 107.134 148.952 -8.893 -0.688 2.569 H071 CJ5 42 CJ5 H131 H131 H 0 0 N N N 118.122 105.916 152.560 -7.667 -0.350 -1.501 H131 CJ5 43 CJ5 H141 H141 H 0 0 N N N 115.600 105.408 156.615 -3.257 1.193 -2.420 H141 CJ5 44 CJ5 H161 H161 H 0 0 N N N 119.157 104.518 156.285 -1.877 -1.140 -0.183 H161 CJ5 45 CJ5 H171 H171 H 0 0 N N N 120.414 103.392 158.077 0.505 -1.316 0.409 H171 CJ5 46 CJ5 H181 H181 H 0 0 N N N 115.571 104.162 158.587 -1.102 2.545 -2.209 H181 CJ5 47 CJ5 H191 H191 H 0 0 N N N 116.833 103.037 160.379 1.280 2.369 -1.618 H191 CJ5 48 CJ5 H211 H211 H 0 0 N N N 119.570 101.505 160.298 2.820 -0.453 -0.170 H211 CJ5 49 CJ5 H241 H241 H 0 0 N N N 121.806 102.607 164.161 2.672 4.802 0.329 H241 CJ5 50 CJ5 H251 H251 H 0 0 N N N 121.321 105.029 164.537 5.118 4.685 0.716 H251 CJ5 51 CJ5 H271 H271 H 0 0 N N N 120.122 106.952 163.836 7.053 3.209 0.949 H271 CJ5 52 CJ5 H301 H301 H 0 0 N N N 118.011 110.282 161.265 9.507 -0.890 0.622 H301 CJ5 53 CJ5 H321 H321 H 0 0 N N N 117.339 109.968 159.098 6.505 -2.424 -1.155 H321 CJ5 54 CJ5 H332 H332 H 0 0 N N N 119.012 107.981 157.759 8.423 -3.200 -2.127 H332 CJ5 55 CJ5 H331 H331 H 0 0 N N N 118.824 109.752 157.526 9.389 -2.118 -1.086 H331 CJ5 56 CJ5 H341 H341 H 0 0 N N N 117.625 107.722 155.971 9.491 -4.881 -0.911 H341 CJ5 57 CJ5 H342 H342 H 0 0 N N N 117.171 109.460 155.987 9.814 -3.800 0.480 H342 CJ5 58 CJ5 H351 H351 H 0 0 N N N 115.195 108.902 156.944 7.192 -5.210 -0.263 H351 CJ5 59 CJ5 H352 H352 H 0 0 N N N 115.694 107.178 157.022 8.019 -5.162 1.329 H352 CJ5 60 CJ5 H362 H362 H 0 0 N N N 115.410 109.000 159.168 7.454 -2.846 1.676 H362 CJ5 61 CJ5 H361 H361 H 0 0 N N N 116.096 107.340 159.216 5.978 -3.461 0.868 H361 CJ5 62 CJ5 H371 H371 H 0 0 N N N 118.777 106.330 160.099 5.561 -0.082 -0.314 H371 CJ5 63 # 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 CJ5 F12 C09 SING N N 1 CJ5 C09 F10 SING N N 2 CJ5 C09 F11 SING N N 3 CJ5 C09 C08 SING N N 4 CJ5 C07 C08 DOUB Y N 5 CJ5 C07 C06 SING Y N 6 CJ5 C08 C13 SING Y N 7 CJ5 C06 C05 DOUB Y N 8 CJ5 C13 C04 DOUB Y N 9 CJ5 C05 C04 SING Y N 10 CJ5 C04 N03 SING N N 11 CJ5 N03 C02 SING N N 12 CJ5 O01 C02 DOUB N N 13 CJ5 C02 N14 SING N N 14 CJ5 N14 C15 SING N N 15 CJ5 C34 C35 SING N N 16 CJ5 C34 C33 SING N N 17 CJ5 C16 C15 DOUB Y N 18 CJ5 C16 C17 SING Y N 19 CJ5 C35 C36 SING N N 20 CJ5 C15 C18 SING Y N 21 CJ5 C33 C32 SING N N 22 CJ5 C17 C20 DOUB Y N 23 CJ5 C18 C19 DOUB Y N 24 CJ5 C36 C32 SING N N 25 CJ5 C32 C31 SING N N 26 CJ5 C20 C19 SING Y N 27 CJ5 C20 N21 SING N N 28 CJ5 C31 C37 DOUB Y N 29 CJ5 C31 N30 SING Y N 30 CJ5 N21 C22 SING N N 31 CJ5 C37 C28 SING Y N 32 CJ5 N30 N29 SING Y N 33 CJ5 C22 N38 DOUB Y N 34 CJ5 C22 N23 SING Y N 35 CJ5 N38 C26 SING Y N 36 CJ5 C28 N29 DOUB Y N 37 CJ5 C28 N27 SING N N 38 CJ5 N23 C24 DOUB Y N 39 CJ5 C26 N27 SING N N 40 CJ5 C26 C25 DOUB Y N 41 CJ5 C24 C25 SING Y N 42 CJ5 N03 H031 SING N N 43 CJ5 C05 H051 SING N N 44 CJ5 C06 H061 SING N N 45 CJ5 C07 H071 SING N N 46 CJ5 C13 H131 SING N N 47 CJ5 N14 H141 SING N N 48 CJ5 C16 H161 SING N N 49 CJ5 C17 H171 SING N N 50 CJ5 C18 H181 SING N N 51 CJ5 C19 H191 SING N N 52 CJ5 N21 H211 SING N N 53 CJ5 C24 H241 SING N N 54 CJ5 C25 H251 SING N N 55 CJ5 N27 H271 SING N N 56 CJ5 N30 H301 SING N N 57 CJ5 C32 H321 SING N N 58 CJ5 C33 H332 SING N N 59 CJ5 C33 H331 SING N N 60 CJ5 C34 H341 SING N N 61 CJ5 C34 H342 SING N N 62 CJ5 C35 H351 SING N N 63 CJ5 C35 H352 SING N N 64 CJ5 C36 H362 SING N N 65 CJ5 C36 H361 SING N N 66 CJ5 C37 H371 SING N N 67 # 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 CJ5 InChI InChI 1.03 "InChI=1S/C26H25F3N8O/c27-26(28,29)17-6-3-7-20(14-17)33-25(38)32-19-10-8-18(9-11-19)31-24-30-13-12-22(35-24)34-23-15-21(36-37-23)16-4-1-2-5-16/h3,6-16H,1-2,4-5H2,(H2,32,33,38)(H3,30,31,34,35,36,37)" CJ5 InChIKey InChI 1.03 GBMIFBVLJSCVJT-UHFFFAOYSA-N CJ5 SMILES_CANONICAL CACTVS 3.370 "FC(F)(F)c1cccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc([nH]n4)C5CCCC5)n3)cc2)c1" CJ5 SMILES CACTVS 3.370 "FC(F)(F)c1cccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc([nH]n4)C5CCCC5)n3)cc2)c1" CJ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Nc3nccc(n3)Nc4cc([nH]n4)C5CCCC5)C(F)(F)F" CJ5 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)NC(=O)Nc2ccc(cc2)Nc3nccc(n3)Nc4cc([nH]n4)C5CCCC5)C(F)(F)F" # 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 CJ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CJ5 "Create component" 2013-03-04 RCSB CJ5 "Initial release" 2014-09-10 RCSB #