data_9VS # _chem_comp.id 9VS _chem_comp.name "cis-4-[(2-[(4-{[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl}phenyl)amino]-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrimidin-4-yl)amino]cyclohexan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C38 H43 N7 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-15 _chem_comp.pdbx_modified_date 2019-09-06 _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 645.793 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9VS _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 5W2N _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 9VS O01 O1 O 0 1 N N N -11.178 39.748 -16.245 7.477 -4.024 1.891 O01 9VS 1 9VS C02 C1 C 0 1 N N N -12.087 40.776 -15.909 6.325 -4.585 1.258 C02 9VS 2 9VS C03 C2 C 0 1 N N N -12.046 41.145 -14.406 6.362 -4.270 -0.239 C03 9VS 3 9VS C04 C3 C 0 1 N N N -12.971 42.260 -13.990 5.129 -4.870 -0.917 C04 9VS 4 9VS C05 C4 C 0 1 N N N -13.556 40.408 -16.183 5.061 -3.984 1.875 C05 9VS 5 9VS C06 C5 C 0 1 N N N -14.511 41.577 -15.997 3.828 -4.585 1.196 C06 9VS 6 9VS C07 C6 C 0 1 N N N -14.157 42.605 -14.890 3.864 -4.269 -0.300 C07 9VS 7 9VS N08 N1 N 0 1 N N N -15.407 43.081 -14.172 3.869 -2.817 -0.493 N08 9VS 8 9VS C09 C7 C 0 1 Y N N -16.018 44.384 -14.262 2.676 -2.118 -0.511 C09 9VS 9 9VS C10 C8 C 0 1 Y N N -17.209 44.859 -13.511 2.667 -0.723 -0.695 C10 9VS 10 9VS C11 C9 C 0 1 Y N N -18.171 44.104 -12.514 3.932 0.029 -0.876 C11 9VS 11 9VS C12 C10 C 0 1 Y N N -17.900 43.457 -11.271 4.069 0.923 -1.937 C12 9VS 12 9VS C13 C11 C 0 1 Y N N -18.895 42.832 -10.476 5.249 1.620 -2.101 C13 9VS 13 9VS C14 C12 C 0 1 Y N N -20.242 42.822 -10.845 6.294 1.433 -1.214 C14 9VS 14 9VS C15 C13 C 0 1 N N N -21.374 42.192 -10.072 7.580 2.198 -1.397 C15 9VS 15 9VS N16 N2 N 0 1 N N N -22.403 41.795 -11.015 7.504 3.467 -0.661 N16 9VS 16 9VS C17 C14 C 0 1 N N N -23.535 42.707 -10.783 8.633 4.342 -1.003 C17 9VS 17 9VS C18 C15 C 0 1 N N N -24.792 42.202 -11.439 8.476 5.681 -0.278 C18 9VS 18 9VS N19 N3 N 0 1 N N N -24.634 41.202 -12.519 8.416 5.446 1.171 N19 9VS 19 9VS C20 C16 C 0 1 N N N -25.941 40.774 -12.905 9.683 4.890 1.667 C20 9VS 20 9VS C21 C17 C 0 1 N N N -23.850 40.103 -11.985 7.287 4.570 1.514 C21 9VS 21 9VS C22 C18 C 0 1 N N N -22.874 40.434 -10.881 7.445 3.231 0.789 C22 9VS 22 9VS C23 C19 C 0 1 Y N N -20.557 43.462 -12.051 6.163 0.548 -0.159 C23 9VS 23 9VS C24 C20 C 0 1 Y N N -19.560 44.075 -12.828 4.986 -0.150 0.018 C24 9VS 24 9VS C25 C21 C 0 1 Y N N -17.556 46.211 -13.837 1.437 -0.067 -0.704 C25 9VS 25 9VS N26 N4 N 0 1 Y N N -16.926 47.077 -14.700 0.330 -0.771 -0.540 N26 9VS 26 9VS C27 C22 C 0 1 Y N N -15.810 46.551 -15.346 0.375 -2.085 -0.369 C27 9VS 27 9VS N28 N5 N 0 1 N N N -15.056 47.377 -16.253 -0.810 -2.781 -0.201 N28 9VS 28 9VS C29 C23 C 0 1 Y N N -13.760 46.747 -17.708 -2.018 -2.089 -0.099 C29 9VS 29 9VS C30 C24 C 0 1 Y N N -13.153 45.530 -17.642 -3.183 -2.647 -0.617 C30 9VS 30 9VS C31 C25 C 0 1 Y N N -12.265 45.233 -18.706 -4.376 -1.967 -0.519 C31 9VS 31 9VS C32 C26 C 0 1 Y N N -11.972 46.079 -19.790 -4.416 -0.715 0.103 C32 9VS 32 9VS C33 C27 C 0 1 N N N -11.021 45.836 -20.999 -5.656 -0.005 0.208 C33 9VS 33 9VS C34 C28 C 0 1 N N N -10.283 45.821 -21.983 -6.672 0.577 0.294 C34 9VS 34 9VS C35 C29 C 0 1 Y N N -9.190 45.985 -22.999 -7.911 1.288 0.398 C35 9VS 35 9VS N36 N6 N 0 1 Y N N -9.290 45.514 -24.271 -7.942 2.478 0.991 N36 9VS 36 9VS C37 C30 C 0 1 Y N N -8.286 45.687 -25.115 -9.061 3.161 1.107 C37 9VS 37 9VS C38 C31 C 0 1 Y N N -7.046 46.306 -24.966 -10.253 2.663 0.614 C38 9VS 38 9VS C39 C32 C 0 1 Y N N -6.978 46.774 -23.667 -10.267 1.423 -0.013 C39 9VS 39 9VS C40 C33 C 0 1 N N N -5.765 47.522 -23.127 -11.550 0.853 -0.562 C40 9VS 40 9VS O41 O2 O 0 1 N N N -4.854 47.838 -24.218 -12.637 1.763 -0.325 O41 9VS 41 9VS C42 C34 C 0 1 N N N -3.695 47.714 -23.504 -13.803 0.967 -0.050 C42 9VS 42 9VS C43 C35 C 0 1 N N N -4.040 46.624 -22.476 -13.311 -0.497 -0.098 C43 9VS 43 9VS O44 O3 O 0 1 N N N -5.227 47.056 -21.894 -11.888 -0.367 0.133 O44 9VS 44 9VS C45 C36 C 0 1 Y N N -7.995 46.644 -22.692 -9.078 0.728 -0.128 C45 9VS 45 9VS C46 C37 C 0 1 Y N N -12.664 47.326 -19.718 -3.243 -0.158 0.623 C46 9VS 46 9VS C47 C38 C 0 1 Y N N -13.552 47.704 -18.721 -2.055 -0.847 0.525 C47 9VS 47 9VS N48 N7 N 0 1 Y N N -15.357 45.255 -15.130 1.519 -2.752 -0.358 N48 9VS 48 9VS H011 H1 H 0 0 N N N -11.242 39.559 -17.174 7.519 -4.185 2.844 H011 9VS 49 9VS H021 H2 H 0 0 N N N -11.851 41.682 -16.486 6.322 -5.665 1.401 H021 9VS 50 9VS H031 H3 H 0 0 N N N -12.314 40.248 -13.829 6.366 -3.189 -0.383 H031 9VS 51 9VS H032 H4 H 0 0 N N N -11.018 41.447 -14.158 7.263 -4.698 -0.678 H032 9VS 52 9VS H042 H5 H 0 0 N N N -13.380 41.991 -13.005 5.155 -4.646 -1.983 H042 9VS 53 9VS H041 H6 H 0 0 N N N -12.360 43.170 -13.897 5.125 -5.951 -0.773 H041 9VS 54 9VS H052 H7 H 0 0 N N N -13.639 40.050 -17.220 5.034 -4.209 2.941 H052 9VS 55 9VS H051 H8 H 0 0 N N N -13.850 39.603 -15.493 5.064 -2.904 1.731 H051 9VS 56 9VS H061 H9 H 0 0 N N N -14.560 42.121 -16.952 3.824 -5.665 1.340 H061 9VS 57 9VS H062 H10 H 0 0 N N N -15.502 41.162 -15.760 2.927 -4.157 1.636 H062 9VS 58 9VS H071 H11 H 0 0 N N N -13.817 43.488 -15.451 2.986 -4.697 -0.784 H071 9VS 59 9VS H081 H12 H 0 0 N N N -16.123 42.441 -14.451 4.709 -2.346 -0.609 H081 9VS 60 9VS H121 H13 H 0 0 N N N -16.880 43.442 -10.916 3.254 1.069 -2.630 H121 9VS 61 9VS H131 H14 H 0 0 N N N -18.601 42.348 -9.556 5.356 2.312 -2.922 H131 9VS 62 9VS H151 H15 H 0 0 N N N -21.007 41.309 -9.528 8.412 1.606 -1.017 H151 9VS 63 9VS H152 H16 H 0 0 N N N -21.786 42.919 -9.356 7.733 2.401 -2.457 H152 9VS 64 9VS H171 H18 H 0 0 N N N -23.707 42.795 -9.700 9.566 3.870 -0.696 H171 9VS 65 9VS H172 H19 H 0 0 N N N -23.288 43.696 -11.197 8.649 4.512 -2.080 H172 9VS 66 9VS H182 H20 H 0 0 N N N -25.415 41.747 -10.655 9.327 6.321 -0.508 H182 9VS 67 9VS H181 H21 H 0 0 N N N -25.315 43.071 -11.866 7.556 6.166 -0.606 H181 9VS 68 9VS H201 H23 H 0 0 N N N -25.860 40.028 -13.709 10.492 5.590 1.459 H201 9VS 69 9VS H203 H24 H 0 0 N N N -26.451 40.326 -12.039 9.611 4.726 2.742 H203 9VS 70 9VS H202 H25 H 0 0 N N N -26.519 41.639 -13.264 9.884 3.943 1.167 H202 9VS 71 9VS H212 H26 H 0 0 N N N -24.553 39.353 -11.594 7.272 4.401 2.591 H212 9VS 72 9VS H211 H27 H 0 0 N N N -23.276 39.669 -12.817 6.354 5.042 1.207 H211 9VS 73 9VS H221 H28 H 0 0 N N N -22.017 39.747 -10.937 6.593 2.591 1.019 H221 9VS 74 9VS H222 H29 H 0 0 N N N -23.374 40.318 -9.908 8.364 2.746 1.116 H222 9VS 75 9VS H231 H30 H 0 0 N N N -21.583 43.484 -12.389 6.983 0.406 0.530 H231 9VS 76 9VS H241 H31 H 0 0 N N N -19.872 44.565 -13.738 4.884 -0.838 0.844 H241 9VS 77 9VS H251 H32 H 0 0 N N N -18.430 46.602 -13.338 1.389 1.003 -0.843 H251 9VS 78 9VS H3 H33 H 0 1 N N N -15.179 48.365 -16.163 -0.801 -3.750 -0.155 H3 9VS 79 9VS H301 H36 H 0 0 N N N -13.336 44.838 -16.833 -3.151 -3.614 -1.097 H301 9VS 80 9VS H311 H37 H 0 0 N N N -11.770 44.273 -18.682 -5.280 -2.400 -0.922 H311 9VS 81 9VS H371 H38 H 0 0 N N N -8.458 45.274 -26.098 -9.049 4.125 1.594 H371 9VS 82 9VS H381 H39 H 0 0 N N N -6.282 46.402 -25.723 -11.165 3.232 0.715 H381 9VS 83 9VS H401 H40 H 0 0 N N N -6.188 48.503 -22.865 -11.447 0.660 -1.630 H401 9VS 84 9VS H422 H41 H 0 0 N N N -2.863 47.399 -24.151 -14.197 1.201 0.939 H422 9VS 85 9VS H421 H42 H 0 0 N N N -3.434 48.659 -23.006 -14.565 1.135 -0.811 H421 9VS 86 9VS H432 H43 H 0 0 N N N -4.182 45.653 -22.972 -13.778 -1.087 0.690 H432 9VS 87 9VS H431 H44 H 0 0 N N N -3.246 46.537 -21.720 -13.505 -0.936 -1.077 H431 9VS 88 9VS H451 H45 H 0 0 N N N -7.848 47.056 -21.705 -9.052 -0.237 -0.613 H451 9VS 89 9VS H461 H46 H 0 0 N N N -12.480 48.038 -20.509 -3.270 0.808 1.104 H461 9VS 90 9VS H471 H47 H 0 0 N N N -14.048 48.663 -18.721 -1.149 -0.420 0.930 H471 9VS 91 # # 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 9VS O01 C02 SING N N 1 9VS C02 C03 SING N N 2 9VS C02 C05 SING N N 3 9VS C03 C04 SING N N 4 9VS C04 C07 SING N N 5 9VS C05 C06 SING N N 6 9VS C06 C07 SING N N 7 9VS C07 N08 SING N N 8 9VS N08 C09 SING N N 9 9VS C09 C10 DOUB Y N 10 9VS C09 N48 SING Y N 11 9VS C10 C11 SING N N 12 9VS C10 C25 SING Y N 13 9VS C11 C12 DOUB Y N 14 9VS C11 C24 SING Y N 15 9VS C12 C13 SING Y N 16 9VS C13 C14 DOUB Y N 17 9VS C14 C15 SING N N 18 9VS C14 C23 SING Y N 19 9VS C15 N16 SING N N 20 9VS N16 C17 SING N N 21 9VS N16 C22 SING N N 22 9VS C17 C18 SING N N 23 9VS C18 N19 SING N N 24 9VS N19 C20 SING N N 25 9VS N19 C21 SING N N 26 9VS C21 C22 SING N N 27 9VS C23 C24 DOUB Y N 28 9VS C25 N26 DOUB Y N 29 9VS N26 C27 SING Y N 30 9VS C27 N28 SING N N 31 9VS C27 N48 DOUB Y N 32 9VS C29 C30 DOUB Y N 33 9VS C29 C47 SING Y N 34 9VS C30 C31 SING Y N 35 9VS C31 C32 DOUB Y N 36 9VS C32 C33 SING N N 37 9VS C32 C46 SING Y N 38 9VS C33 C34 TRIP N N 39 9VS C34 C35 SING N N 40 9VS C35 N36 DOUB Y N 41 9VS C35 C45 SING Y N 42 9VS N36 C37 SING Y N 43 9VS C37 C38 DOUB Y N 44 9VS C38 C39 SING Y N 45 9VS C39 C40 SING N N 46 9VS C39 C45 DOUB Y N 47 9VS C40 O41 SING N N 48 9VS C40 O44 SING N N 49 9VS O41 C42 SING N N 50 9VS C42 C43 SING N N 51 9VS C43 O44 SING N N 52 9VS C46 C47 DOUB Y N 53 9VS O01 H011 SING N N 54 9VS C02 H021 SING N N 55 9VS C03 H031 SING N N 56 9VS C03 H032 SING N N 57 9VS C04 H042 SING N N 58 9VS C04 H041 SING N N 59 9VS C05 H052 SING N N 60 9VS C05 H051 SING N N 61 9VS C06 H061 SING N N 62 9VS C06 H062 SING N N 63 9VS C07 H071 SING N N 64 9VS N08 H081 SING N N 65 9VS C12 H121 SING N N 66 9VS C13 H131 SING N N 67 9VS C15 H151 SING N N 68 9VS C15 H152 SING N N 69 9VS C17 H171 SING N N 70 9VS C17 H172 SING N N 71 9VS C18 H182 SING N N 72 9VS C18 H181 SING N N 73 9VS C20 H201 SING N N 74 9VS C20 H203 SING N N 75 9VS C20 H202 SING N N 76 9VS C21 H212 SING N N 77 9VS C21 H211 SING N N 78 9VS C22 H221 SING N N 79 9VS C22 H222 SING N N 80 9VS C23 H231 SING N N 81 9VS C24 H241 SING N N 82 9VS C25 H251 SING N N 83 9VS N28 H3 SING N N 84 9VS C30 H301 SING N N 85 9VS C31 H311 SING N N 86 9VS C37 H371 SING N N 87 9VS C38 H381 SING N N 88 9VS C40 H401 SING N N 89 9VS C42 H422 SING N N 90 9VS C42 H421 SING N N 91 9VS C43 H432 SING N N 92 9VS C43 H431 SING N N 93 9VS C45 H451 SING N N 94 9VS C46 H461 SING N N 95 9VS C47 H471 SING N N 96 9VS N28 C29 SING N N 97 # # 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 9VS SMILES ACDLabs 12.01 "OC1CCC(CC1)Nc7c(c3ccc(CN2CCN(C)CC2)cc3)cnc(Nc6ccc(C#Cc5nccc(C4OCCO4)c5)cc6)n7" 9VS InChI InChI 1.03 "InChI=1S/C38H43N7O3/c1-44-18-20-45(21-19-44)26-28-2-7-29(8-3-28)35-25-40-38(43-36(35)41-31-12-14-34(46)15-13-31)42-32-9-4-27(5-10-32)6-11-33-24-30(16-17-39-33)37-47-22-23-48-37/h2-5,7-10,16-17,24-25,31,34,37,46H,12-15,18-23,26H2,1H3,(H2,40,41,42,43)/t31-,34+" 9VS InChIKey InChI 1.03 NUKXTUWDAYJQEV-GXJRYFAHSA-N 9VS SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)Cc2ccc(cc2)c3cnc(Nc4ccc(cc4)C#Cc5cc(ccn5)C6OCCO6)nc3N[C@H]7CC[C@@H](O)CC7" 9VS SMILES CACTVS 3.385 "CN1CCN(CC1)Cc2ccc(cc2)c3cnc(Nc4ccc(cc4)C#Cc5cc(ccn5)C6OCCO6)nc3N[CH]7CC[CH](O)CC7" 9VS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)Cc2ccc(cc2)c3cnc(nc3NC4CCC(CC4)O)Nc5ccc(cc5)C#Cc6cc(ccn6)C7OCCO7" 9VS SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)Cc2ccc(cc2)c3cnc(nc3NC4CCC(CC4)O)Nc5ccc(cc5)C#Cc6cc(ccn6)C7OCCO7" # # 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 9VS "SYSTEMATIC NAME" ACDLabs 12.01 "cis-4-[(2-[(4-{[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl}phenyl)amino]-5-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}pyrimidin-4-yl)amino]cyclohexan-1-ol" 9VS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[2-[[4-[2-[4-(1,3-dioxolan-2-yl)pyridin-2-yl]ethynyl]phenyl]amino]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-4-yl]amino]cyclohexan-1-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9VS "Create component" 2017-06-15 RCSB 9VS "Initial release" 2019-09-11 RCSB ##