data_BJG # _chem_comp.id BJG _chem_comp.name "2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H30 Cl N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-05 _chem_comp.pdbx_modified_date 2014-07-18 _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 516.037 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BJG _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 4D1S _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 BJG C8 C8 C 0 1 N N N 1.986 -1.659 5.411 -7.967 0.001 1.232 C8 BJG 1 BJG C9 C9 C 0 1 N N N 1.403 -0.180 5.202 -9.485 0.093 1.407 C9 BJG 2 BJG N10 N10 N 0 1 N N N 1.526 0.257 3.791 -10.144 -0.274 0.146 N10 BJG 3 BJG C35 C35 C 0 1 N N N 1.247 1.746 3.828 -11.606 -0.271 0.296 C35 BJG 4 BJG C11 C11 C 0 1 N N N 2.927 0.258 3.366 -9.724 0.617 -0.944 C11 BJG 5 BJG C12 C12 C 0 1 N N N 3.455 -1.163 3.290 -8.206 0.524 -1.119 C12 BJG 6 BJG N7 N7 N 0 1 N N N 3.130 -1.935 4.470 -7.547 0.892 0.142 N7 BJG 7 BJG C16 C16 C 0 1 Y N N 3.923 -3.067 4.697 -6.155 0.888 -0.001 C16 BJG 8 BJG C17 C17 C 0 1 Y N N 5.287 -2.967 4.487 -5.555 1.669 -0.980 C17 BJG 9 BJG C18 C18 C 0 1 Y N N 6.072 -4.092 4.739 -4.181 1.666 -1.120 C18 BJG 10 BJG C15 C15 C 0 1 Y N N 3.308 -4.248 5.145 -5.373 0.108 0.841 C15 BJG 11 BJG C14 C14 C 0 1 Y N N 4.125 -5.372 5.353 -3.999 0.105 0.701 C14 BJG 12 BJG C13 C13 C 0 1 Y N N 5.507 -5.280 5.207 -3.400 0.882 -0.282 C13 BJG 13 BJG N34 N34 N 0 1 N N N 6.173 -6.440 5.484 -2.006 0.878 -0.425 N34 BJG 14 BJG C23 C23 C 0 1 Y N N 7.533 -6.719 5.383 -1.286 -0.275 -0.158 C23 BJG 15 BJG N24 N24 N 0 1 Y N N 8.447 -5.800 4.995 0.037 -0.231 -0.197 N24 BJG 16 BJG N22 N22 N 0 1 Y N N 7.896 -7.976 5.742 -1.938 -1.390 0.135 N22 BJG 17 BJG C21 C21 C 0 1 Y N N 9.228 -8.388 5.739 -1.287 -2.514 0.397 C21 BJG 18 BJG C20 C20 C 0 1 Y N N 10.156 -7.434 5.285 0.094 -2.519 0.363 C20 BJG 19 BJG C19 C19 C 0 1 Y N N 9.785 -6.118 4.933 0.758 -1.324 0.056 C19 BJG 20 BJG C29 C29 C 0 1 Y N N 10.697 -5.099 4.601 2.233 -1.276 0.011 C29 BJG 21 BJG N25 N25 N 0 1 Y N N 10.394 -3.843 4.122 2.992 -0.145 -0.177 N25 BJG 22 BJG C33 C33 C 0 1 N N N 9.100 -3.475 3.614 2.467 1.210 -0.366 C33 BJG 23 BJG C28 C28 C 0 1 Y N N 12.024 -5.064 4.889 3.065 -2.342 0.156 C28 BJG 24 BJG C27 C27 C 0 1 Y N N 12.501 -3.794 4.535 4.391 -1.862 0.049 C27 BJG 25 BJG C30 C30 C 0 1 N N N 13.814 -3.393 4.636 5.622 -2.662 0.142 C30 BJG 26 BJG O31 O31 O 0 1 N N N 14.752 -4.186 4.461 6.707 -2.124 0.032 O31 BJG 27 BJG N32 N32 N 0 1 N N N 14.026 -2.055 4.940 5.547 -3.992 0.350 N32 BJG 28 BJG C26 C26 C 0 1 Y N N 11.508 -3.055 4.056 4.309 -0.486 -0.158 C26 BJG 29 BJG C1 C1 C 0 1 Y N N 11.486 -1.743 3.530 5.449 0.437 -0.326 C1 BJG 30 BJG C2 C2 C 0 1 Y N N 12.173 -1.400 2.349 6.020 1.055 0.789 C2 BJG 31 BJG C3 C3 C 0 1 Y N N 12.056 -0.084 1.803 7.086 1.917 0.625 C3 BJG 32 BJG CL1 CL1 CL 0 0 N N N 12.995 0.161 0.397 7.798 2.687 2.008 CL1 BJG 33 BJG C4 C4 C 0 1 Y N N 11.272 0.962 2.365 7.588 2.168 -0.641 C4 BJG 34 BJG C5 C5 C 0 1 Y N N 10.580 0.631 3.552 7.026 1.559 -1.748 C5 BJG 35 BJG C6 C6 C 0 1 Y N N 10.660 -0.685 4.097 5.964 0.691 -1.598 C6 BJG 36 BJG C36 C36 C 0 1 N N N 9.899 -0.907 5.305 5.358 0.024 -2.806 C36 BJG 37 BJG H81C H81C H 0 0 N N N 2.342 -1.761 6.447 -7.475 0.301 2.157 H81C BJG 38 BJG H82C H82C H 0 0 N N N 1.185 -2.389 5.225 -7.691 -1.026 0.989 H82C BJG 39 BJG H91C H91C H 0 0 N N N 0.341 -0.171 5.488 -9.802 -0.589 2.196 H91C BJG 40 BJG H92C H92C H 0 0 N N N 1.961 0.518 5.843 -9.758 1.114 1.676 H92C BJG 41 BJG H351 H351 H 0 0 N N N 1.318 2.158 2.811 -11.938 0.726 0.587 H351 BJG 42 BJG H352 H352 H 0 0 N N N 0.236 1.920 4.224 -12.068 -0.546 -0.652 H352 BJG 43 BJG H353 H353 H 0 0 N N N 1.985 2.241 4.476 -11.894 -0.988 1.064 H353 BJG 44 BJG H111 H111 H 0 0 N N N 3.005 0.728 2.374 -10.216 0.317 -1.869 H111 BJG 45 BJG H112 H112 H 0 0 N N N 3.526 0.829 4.091 -10.000 1.643 -0.701 H112 BJG 46 BJG H121 H121 H 0 0 N N N 3.014 -1.657 2.412 -7.933 -0.496 -1.388 H121 BJG 47 BJG H122 H122 H 0 0 N N N 4.549 -1.128 3.181 -7.889 1.206 -1.908 H122 BJG 48 BJG H17 H17 H 0 1 N N N 5.730 -2.046 4.139 -6.163 2.278 -1.632 H17 BJG 49 BJG H15 H15 H 0 1 N N N 2.244 -4.290 5.323 -5.839 -0.496 1.605 H15 BJG 50 BJG H18 H18 H 0 1 N N N 7.137 -4.043 4.569 -3.715 2.273 -1.882 H18 BJG 51 BJG H14 H14 H 0 1 N N N 3.677 -6.316 5.628 -3.391 -0.502 1.355 H14 BJG 52 BJG H34 H34 H 0 1 N N N 5.603 -7.196 5.805 -1.546 1.683 -0.711 H34 BJG 53 BJG H21 H21 H 0 1 N N N 9.527 -9.374 6.064 -1.830 -3.416 0.635 H21 BJG 54 BJG H20 H20 H 0 1 N N N 11.194 -7.719 5.202 0.649 -3.421 0.573 H20 BJG 55 BJG H28 H28 H 0 1 N N N 12.606 -5.869 5.314 2.768 -3.366 0.322 H28 BJG 56 BJG H331 H331 H 0 0 N N N 9.117 -2.422 3.295 2.268 1.662 0.605 H331 BJG 57 BJG H332 H332 H 0 0 N N N 8.848 -4.114 2.755 3.200 1.812 -0.904 H332 BJG 58 BJG H333 H333 H 0 0 N N N 8.345 -3.607 4.403 1.542 1.164 -0.942 H333 BJG 59 BJG H321 H321 H 0 0 N N N 14.958 -1.703 5.024 4.681 -4.421 0.438 H321 BJG 60 BJG H322 H322 H 0 0 N N N 13.246 -1.443 5.075 6.359 -4.519 0.411 H322 BJG 61 BJG H2 H2 H 0 1 N N N 12.791 -2.134 1.854 5.629 0.860 1.777 H2 BJG 62 BJG H4 H4 H 0 1 N N N 11.210 1.942 1.915 8.422 2.844 -0.764 H4 BJG 63 BJG H5 H5 H 0 1 N N N 9.985 1.381 4.051 7.423 1.760 -2.733 H5 BJG 64 BJG H361 H361 H 0 0 N N N 10.519 -0.661 6.180 4.559 0.650 -3.204 H361 BJG 65 BJG H362 H362 H 0 0 N N N 9.004 -0.267 5.297 6.125 -0.115 -3.568 H362 BJG 66 BJG H363 H363 H 0 0 N N N 9.594 -1.963 5.357 4.951 -0.946 -2.519 H363 BJG 67 # 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 BJG C8 C9 SING N N 1 BJG C8 N7 SING N N 2 BJG C9 N10 SING N N 3 BJG N10 C35 SING N N 4 BJG N10 C11 SING N N 5 BJG C11 C12 SING N N 6 BJG C12 N7 SING N N 7 BJG N7 C16 SING N N 8 BJG C16 C17 SING Y N 9 BJG C16 C15 DOUB Y N 10 BJG C17 C18 DOUB Y N 11 BJG C18 C13 SING Y N 12 BJG C15 C14 SING Y N 13 BJG C14 C13 DOUB Y N 14 BJG C13 N34 SING N N 15 BJG N34 C23 SING N N 16 BJG C23 N24 SING Y N 17 BJG C23 N22 DOUB Y N 18 BJG N24 C19 DOUB Y N 19 BJG N22 C21 SING Y N 20 BJG C21 C20 DOUB Y N 21 BJG C20 C19 SING Y N 22 BJG C19 C29 SING N N 23 BJG C29 N25 SING Y N 24 BJG C29 C28 DOUB Y N 25 BJG N25 C33 SING N N 26 BJG N25 C26 SING Y N 27 BJG C28 C27 SING Y N 28 BJG C27 C30 SING N N 29 BJG C27 C26 DOUB Y N 30 BJG C30 O31 DOUB N N 31 BJG C30 N32 SING N N 32 BJG C26 C1 SING N N 33 BJG C1 C2 SING Y N 34 BJG C1 C6 DOUB Y N 35 BJG C2 C3 DOUB Y N 36 BJG C3 CL1 SING N N 37 BJG C3 C4 SING Y N 38 BJG C4 C5 DOUB Y N 39 BJG C5 C6 SING Y N 40 BJG C6 C36 SING N N 41 BJG C8 H81C SING N N 42 BJG C8 H82C SING N N 43 BJG C9 H91C SING N N 44 BJG C9 H92C SING N N 45 BJG C35 H351 SING N N 46 BJG C35 H352 SING N N 47 BJG C35 H353 SING N N 48 BJG C11 H111 SING N N 49 BJG C11 H112 SING N N 50 BJG C12 H121 SING N N 51 BJG C12 H122 SING N N 52 BJG C17 H17 SING N N 53 BJG C15 H15 SING N N 54 BJG C18 H18 SING N N 55 BJG C14 H14 SING N N 56 BJG N34 H34 SING N N 57 BJG C21 H21 SING N N 58 BJG C20 H20 SING N N 59 BJG C28 H28 SING N N 60 BJG C33 H331 SING N N 61 BJG C33 H332 SING N N 62 BJG C33 H333 SING N N 63 BJG N32 H321 SING N N 64 BJG N32 H322 SING N N 65 BJG C2 H2 SING N N 66 BJG C4 H4 SING N N 67 BJG C5 H5 SING N N 68 BJG C36 H361 SING N N 69 BJG C36 H362 SING N N 70 BJG C36 H363 SING N N 71 # 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 BJG SMILES ACDLabs 12.01 "Clc1cc(c(cc1)C)c2c(C(=O)N)cc(n2C)c3nc(ncc3)Nc4ccc(cc4)N5CCN(C)CC5" BJG InChI InChI 1.03 "InChI=1S/C28H30ClN7O/c1-18-4-5-19(29)16-22(18)26-23(27(30)37)17-25(35(26)3)24-10-11-31-28(33-24)32-20-6-8-21(9-7-20)36-14-12-34(2)13-15-36/h4-11,16-17H,12-15H2,1-3H3,(H2,30,37)(H,31,32,33)" BJG InChIKey InChI 1.03 GTPKZTQLTICGMS-UHFFFAOYSA-N BJG SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cc(C(N)=O)c(n4C)c5cc(Cl)ccc5C)cc2" BJG SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cc(C(N)=O)c(n4C)c5cc(Cl)ccc5C)cc2" BJG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1c2c(cc(n2C)c3ccnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N)Cl" BJG SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1c2c(cc(n2C)c3ccnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N)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 BJG "SYSTEMATIC NAME" ACDLabs 12.01 "2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide" BJG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(5-chloranyl-2-methyl-phenyl)-1-methyl-5-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]pyrrole-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BJG "Create component" 2014-05-05 EBI BJG "Initial release" 2014-07-23 RCSB #