data_GUI # _chem_comp.id GUI _chem_comp.name "5-CHLORO-N-[2-METHOXY-4-[4-(4-METHYLPIPERAZIN-1-YL)PIPERIDIN-1-YL]PHENYL]-N'-(2-PROPAN-2-YLSULFONYLPHENYL)PYRIMIDINE-2,4-DIAMINE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H40 Cl N7 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-[1-(4-{[5-CHLORO-4-({2-[(1-METHYLETHYL)SULFONYL]PHENYL}AMINO)PYRIMIDIN-2-YL]AMINO}-3-METHOXYPHENYL)PIPERIDIN-4-YL]-1-METHYLPIPERAZIN-1-IUM" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-04-08 _chem_comp.pdbx_modified_date 2021-03-01 _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 614.202 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GUI _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 2XB7 _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 GUI C1 C1 C 0 1 Y N N 4.287 15.446 10.029 -3.277 2.170 0.191 C1 GUI 1 GUI C2 C2 C 0 1 Y N N 4.720 16.337 9.093 -3.768 0.887 0.452 C2 GUI 2 GUI N3 N3 N 0 1 Y N N 3.899 17.443 8.781 -2.925 -0.140 0.441 N3 GUI 3 GUI C4 C4 C 0 1 Y N N 2.773 17.635 9.343 -1.638 0.046 0.188 C4 GUI 4 GUI N5 N5 N 0 1 Y N N 2.320 16.718 10.313 -1.145 1.250 -0.062 N5 GUI 5 GUI C6 C6 C 0 1 Y N N 3.011 15.687 10.650 -1.928 2.319 -0.068 C6 GUI 6 GUI N7 N7 N 0 1 N N N 2.002 18.766 8.982 -0.786 -1.046 0.185 N7 GUI 7 GUI C8 C8 C 0 1 Y N N 2.296 19.907 8.164 0.594 -0.859 0.011 C8 GUI 8 GUI C9 C9 C 0 1 Y N N 3.585 20.286 8.012 1.203 0.294 0.483 C9 GUI 9 GUI C10 C10 C 0 1 Y N N 3.949 21.455 7.189 2.562 0.479 0.312 C10 GUI 10 GUI C11 C11 C 0 1 Y N N 2.989 22.184 6.563 3.320 -0.489 -0.333 C11 GUI 11 GUI C12 C12 C 0 1 Y N N 1.560 21.771 6.727 2.715 -1.645 -0.806 C12 GUI 12 GUI C13 C13 C 0 1 Y N N 1.216 20.690 7.482 1.354 -1.834 -0.630 C13 GUI 13 GUI O14 O14 O 0 1 N N N -0.132 20.270 7.658 0.760 -2.968 -1.089 O14 GUI 14 GUI C15 C15 C 0 1 N N N -1.155 21.059 7.033 1.600 -3.925 -1.737 C15 GUI 15 GUI N16 N16 N 0 1 N N N 3.340 23.329 5.768 4.696 -0.299 -0.505 N16 GUI 16 GUI C17 C17 C 0 1 N N N 4.773 23.560 5.420 5.126 0.984 0.066 C17 GUI 17 GUI C18 C18 C 0 1 N N N 5.122 25.051 5.192 6.600 1.224 -0.268 C18 GUI 18 GUI C19 C19 C 0 1 N N N 4.077 25.684 4.229 7.441 0.080 0.306 C19 GUI 19 GUI C20 C20 C 0 1 N N N 2.740 25.710 5.019 6.942 -1.249 -0.268 C20 GUI 20 GUI C21 C21 C 0 1 N N N 2.261 24.262 5.323 5.457 -1.417 0.066 C21 GUI 21 GUI N22 N22 N 0 1 N N N 4.480 27.090 3.837 8.850 0.275 -0.061 N22 GUI 22 GUI C23 C23 C 0 1 N N N 3.602 27.601 2.724 9.688 -0.807 0.475 C23 GUI 23 GUI C24 C24 C 0 1 N N N 3.968 29.081 2.406 11.132 -0.611 0.004 C24 GUI 24 GUI N25 N25 N 0 1 N N N 5.425 29.202 2.074 11.617 0.700 0.456 N25 GUI 25 GUI C26 C26 C 0 1 N N N 6.311 28.617 3.128 10.779 1.782 -0.079 C26 GUI 26 GUI C27 C27 C 0 1 N N N 5.917 27.139 3.388 9.336 1.586 0.391 C27 GUI 27 GUI C28 C28 C 0 1 N N N 5.768 30.627 1.908 13.026 0.895 0.089 C28 GUI 28 GUI N29 N29 N 0 1 N N N 5.989 16.134 8.452 -5.115 0.689 0.717 N29 GUI 29 GUI C30 C30 C 0 1 Y N N 6.563 16.886 7.378 -5.595 -0.598 0.974 C30 GUI 30 GUI C31 C31 C 0 1 Y N N 7.917 16.833 7.204 -6.913 -0.921 0.680 C31 GUI 31 GUI C32 C32 C 0 1 Y N N 8.552 17.605 6.093 -7.384 -2.194 0.935 C32 GUI 32 GUI C33 C33 C 0 1 Y N N 7.790 18.361 5.257 -6.545 -3.146 1.483 C33 GUI 33 GUI C34 C34 C 0 1 Y N N 6.323 18.421 5.445 -5.232 -2.828 1.778 C34 GUI 34 GUI C35 C35 C 0 1 Y N N 5.746 17.721 6.448 -4.753 -1.559 1.519 C35 GUI 35 GUI S36 S36 S 0 1 N N N 8.933 15.854 8.306 -7.984 0.292 -0.018 S36 GUI 36 GUI C37 C37 C 0 1 N N N 9.731 16.932 9.525 -7.234 0.689 -1.621 C37 GUI 37 GUI C38 C38 C 0 1 N N N 8.709 17.903 10.148 -7.240 -0.557 -2.509 C38 GUI 38 GUI C39 C39 C 0 1 N N N 10.846 17.738 8.833 -8.038 1.801 -2.299 C39 GUI 39 GUI O40 O40 O 0 1 N N N 10.046 15.168 7.531 -9.217 -0.390 -0.199 O40 GUI 40 GUI O41 O41 O 0 1 N N N 8.112 14.822 9.049 -7.883 1.400 0.867 O41 GUI 41 GUI CL CL CL 0 0 N N N 5.204 14.061 10.486 -4.339 3.543 0.186 CL42 GUI 42 GUI H6 H6 H 0 1 N N N 2.635 15.004 11.397 -1.517 3.296 -0.273 H6 GUI 43 GUI H29 H29 H 0 1 N N N 6.539 15.374 8.799 -5.723 1.445 0.725 H29 GUI 44 GUI H7 H7 H 0 1 N N N 1.080 18.770 9.370 -1.143 -1.940 0.303 H7 GUI 45 GUI H9 H9 H 0 1 N N N 4.364 19.721 8.503 0.614 1.049 0.984 H9 GUI 46 GUI H10 H10 H 0 1 N N N 4.987 21.733 7.083 3.034 1.378 0.679 H10 GUI 47 GUI H12 H12 H 0 1 N N N 0.785 22.342 6.237 3.305 -2.398 -1.307 H12 GUI 48 GUI H151 H151 H 0 0 N N N -1.957 21.261 7.758 2.068 -3.467 -2.608 H151 GUI 49 GUI H152 H152 H 0 0 N N N -0.725 22.011 6.688 2.372 -4.259 -1.043 H152 GUI 50 GUI H153 H153 H 0 0 N N N -1.567 20.510 6.174 1.002 -4.779 -2.053 H153 GUI 51 GUI H171 H171 H 0 0 N N N 5.391 23.187 6.250 4.523 1.789 -0.353 H171 GUI 52 GUI H172 H172 H 0 0 N N N 4.967 23.032 4.475 4.998 0.960 1.148 H172 GUI 53 GUI H211 H211 H 0 0 N N N 1.822 23.853 4.401 5.328 -1.429 1.148 H211 GUI 54 GUI H212 H212 H 0 0 N N N 1.546 24.336 6.156 5.095 -2.355 -0.354 H212 GUI 55 GUI H181 H181 H 0 0 N N N 5.105 25.584 6.154 6.727 1.261 -1.349 H181 GUI 56 GUI H182 H182 H 0 0 N N N 6.126 25.130 4.749 6.923 2.168 0.170 H182 GUI 57 GUI H19 H19 H 0 1 N N N 3.994 25.106 3.297 7.345 0.067 1.392 H19 GUI 58 GUI H201 H201 H 0 0 N N N 2.891 26.247 5.967 7.074 -1.250 -1.350 H201 GUI 59 GUI H202 H202 H 0 0 N N N 1.976 26.219 4.412 7.508 -2.070 0.170 H202 GUI 60 GUI H231 H231 H 0 0 N N N 3.755 26.985 1.825 9.655 -0.788 1.564 H231 GUI 61 GUI H232 H232 H 0 0 N N N 2.548 27.544 3.035 9.316 -1.767 0.116 H232 GUI 62 GUI H271 H271 H 0 0 N N N 6.564 26.715 4.170 8.707 2.371 -0.029 H271 GUI 63 GUI H272 H272 H 0 0 N N N 6.040 26.553 2.465 9.299 1.633 1.479 H272 GUI 64 GUI H241 H241 H 0 0 N N N 3.373 29.423 1.546 11.760 -1.396 0.424 H241 GUI 65 GUI H242 H242 H 0 0 N N N 3.751 29.699 3.290 11.169 -0.658 -1.084 H242 GUI 66 GUI H261 H261 H 0 0 N N N 7.357 28.661 2.790 11.151 2.742 0.279 H261 GUI 67 GUI H262 H262 H 0 0 N N N 6.196 29.192 4.059 10.813 1.763 -1.169 H262 GUI 68 GUI H281 H281 H 0 0 N N N 5.853 31.102 2.897 13.130 0.838 -0.995 H281 GUI 69 GUI H282 H282 H 0 0 N N N 6.727 30.714 1.376 13.360 1.873 0.435 H282 GUI 70 GUI H283 H283 H 0 0 N N N 4.979 31.128 1.328 13.634 0.118 0.554 H283 GUI 71 GUI H35 H35 H 0 1 N N N 4.675 17.767 6.579 -3.726 -1.312 1.745 H35 GUI 72 GUI H32 H32 H 0 1 N N N 9.622 17.563 5.953 -8.410 -2.445 0.706 H32 GUI 73 GUI H33 H33 H 0 1 N N N 8.255 18.917 4.457 -6.916 -4.141 1.682 H33 GUI 74 GUI H34 H34 H 0 1 N N N 5.716 19.021 4.784 -4.579 -3.575 2.206 H34 GUI 75 GUI H37 H37 H 0 1 N N N 10.155 16.308 10.326 -6.208 1.023 -1.470 H37 GUI 76 GUI H381 H381 H 0 0 N N N 9.005 18.134 11.182 -6.713 -0.344 -3.439 H381 GUI 77 GUI H382 H382 H 0 0 N N N 8.679 18.831 9.559 -6.743 -1.376 -1.989 H382 GUI 78 GUI H383 H383 H 0 0 N N N 7.713 17.436 10.148 -8.269 -0.840 -2.732 H383 GUI 79 GUI H391 H391 H 0 0 N N N 10.565 17.930 7.787 -8.033 2.689 -1.666 H391 GUI 80 GUI H392 H392 H 0 0 N N N 10.985 18.695 9.357 -7.587 2.040 -3.262 H392 GUI 81 GUI H393 H393 H 0 0 N N N 11.784 17.164 8.861 -9.064 1.468 -2.450 H393 GUI 82 # # 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 GUI C1 C2 SING Y N 1 GUI C1 C6 DOUB Y N 2 GUI C1 CL SING N N 3 GUI C2 N3 DOUB Y N 4 GUI C2 N29 SING N N 5 GUI N3 C4 SING Y N 6 GUI C4 N5 DOUB Y N 7 GUI C4 N7 SING N N 8 GUI N5 C6 SING Y N 9 GUI N7 C8 SING N N 10 GUI C8 C9 SING Y N 11 GUI C8 C13 DOUB Y N 12 GUI C9 C10 DOUB Y N 13 GUI C10 C11 SING Y N 14 GUI C11 C12 DOUB Y N 15 GUI C11 N16 SING N N 16 GUI C12 C13 SING Y N 17 GUI C13 O14 SING N N 18 GUI O14 C15 SING N N 19 GUI N16 C17 SING N N 20 GUI N16 C21 SING N N 21 GUI C17 C18 SING N N 22 GUI C18 C19 SING N N 23 GUI C19 C20 SING N N 24 GUI C19 N22 SING N N 25 GUI C20 C21 SING N N 26 GUI N22 C23 SING N N 27 GUI N22 C27 SING N N 28 GUI C23 C24 SING N N 29 GUI C24 N25 SING N N 30 GUI N25 C26 SING N N 31 GUI N25 C28 SING N N 32 GUI C26 C27 SING N N 33 GUI N29 C30 SING N N 34 GUI C30 C31 SING Y N 35 GUI C30 C35 DOUB Y N 36 GUI C31 C32 DOUB Y N 37 GUI C31 S36 SING N N 38 GUI C32 C33 SING Y N 39 GUI C33 C34 DOUB Y N 40 GUI C34 C35 SING Y N 41 GUI S36 C37 SING N N 42 GUI S36 O40 DOUB N N 43 GUI S36 O41 DOUB N N 44 GUI C37 C38 SING N N 45 GUI C37 C39 SING N N 46 GUI C6 H6 SING N N 47 GUI N29 H29 SING N N 48 GUI N7 H7 SING N N 49 GUI C9 H9 SING N N 50 GUI C10 H10 SING N N 51 GUI C12 H12 SING N N 52 GUI C15 H151 SING N N 53 GUI C15 H152 SING N N 54 GUI C15 H153 SING N N 55 GUI C17 H171 SING N N 56 GUI C17 H172 SING N N 57 GUI C21 H211 SING N N 58 GUI C21 H212 SING N N 59 GUI C18 H181 SING N N 60 GUI C18 H182 SING N N 61 GUI C19 H19 SING N N 62 GUI C20 H201 SING N N 63 GUI C20 H202 SING N N 64 GUI C23 H231 SING N N 65 GUI C23 H232 SING N N 66 GUI C27 H271 SING N N 67 GUI C27 H272 SING N N 68 GUI C24 H241 SING N N 69 GUI C24 H242 SING N N 70 GUI C26 H261 SING N N 71 GUI C26 H262 SING N N 72 GUI C28 H281 SING N N 73 GUI C28 H282 SING N N 74 GUI C28 H283 SING N N 75 GUI C35 H35 SING N N 76 GUI C32 H32 SING N N 77 GUI C33 H33 SING N N 78 GUI C34 H34 SING N N 79 GUI C37 H37 SING N N 80 GUI C38 H381 SING N N 81 GUI C38 H382 SING N N 82 GUI C38 H383 SING N N 83 GUI C39 H391 SING N N 84 GUI C39 H392 SING N N 85 GUI C39 H393 SING N N 86 # # 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 GUI SMILES ACDLabs 10.04 "O=S(=O)(c1ccccc1Nc2nc(ncc2Cl)Nc3ccc(cc3OC)N5CCC(N4CCN(CC4)C)CC5)C(C)C" GUI SMILES_CANONICAL CACTVS 3.352 "COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5" GUI SMILES CACTVS 3.352 "COc1cc(ccc1Nc2ncc(Cl)c(Nc3ccccc3[S](=O)(=O)C(C)C)n2)N4CCC(CC4)N5CCN(C)CC5" GUI SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(C)S(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl" GUI SMILES "OpenEye OEToolkits" 1.6.1 "CC(C)S(=O)(=O)c1ccccc1Nc2c(cnc(n2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl" GUI InChI InChI 1.03 "InChI=1S/C30H40ClN7O3S/c1-21(2)42(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)37-13-11-22(12-14-37)38-17-15-36(3)16-18-38/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35)" GUI InChIKey InChI 1.03 QQWUGDVOUVUTOY-UHFFFAOYSA-N # # 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 GUI "SYSTEMATIC NAME" ACDLabs 10.04 "5-chloro-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}-N~4~-{2-[(1-methylethyl)sulfonyl]phenyl}pyrimidine-2,4-diamine" GUI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "5-chloro-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N'-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GUI "Create component" 2010-04-08 EBI GUI "Modify aromatic_flag" 2011-06-04 RCSB GUI "Modify descriptor" 2011-06-04 RCSB GUI "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id GUI _pdbx_chem_comp_synonyms.name "4-[1-(4-{[5-CHLORO-4-({2-[(1-METHYLETHYL)SULFONYL]PHENYL}AMINO)PYRIMIDIN-2-YL]AMINO}-3-METHOXYPHENYL)PIPERIDIN-4-YL]-1-METHYLPIPERAZIN-1-IUM" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##