data_6ZV # _chem_comp.id 6ZV _chem_comp.name ;N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]py rimidin-2-amine ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 F2 N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Abemaciclib _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-03 _chem_comp.pdbx_modified_date 2020-06-17 _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 506.593 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6ZV _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 5L2S _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 6ZV C1 C1 C 0 1 N N N 19.249 42.926 -12.990 -9.286 -1.581 0.119 C1 6ZV 1 6ZV C2 C2 C 0 1 Y N N 24.431 34.548 -9.469 0.161 0.104 -0.117 C2 6ZV 2 6ZV C3 C3 C 0 1 N N N 19.881 44.214 -12.550 -10.813 -1.510 0.061 C3 6ZV 3 6ZV C4 C4 C 0 1 Y N N 24.862 34.876 -7.226 2.213 -0.937 -0.275 C4 6ZV 4 6ZV C5 C5 C 0 1 Y N N 25.546 33.610 -7.195 1.599 -2.016 -0.920 C5 6ZV 5 6ZV C6 C6 C 0 1 Y N N 25.617 32.918 -8.412 0.231 -1.964 -1.135 C6 6ZV 6 6ZV N2 N1 N 0 1 N N N 20.096 42.138 -13.919 -8.800 -0.770 1.243 N2 6ZV 7 6ZV C10 C7 C 0 1 Y N N 20.851 37.047 -10.424 -3.996 2.498 -0.064 C10 6ZV 8 6ZV C C8 C 0 1 Y N N 21.889 36.243 -9.995 -2.654 2.431 0.269 C 6ZV 9 6ZV C17 C9 C 0 1 Y N N 23.750 36.809 -6.086 4.393 0.244 -0.085 C17 6ZV 10 6ZV C21 C10 C 0 1 Y N N 25.491 35.654 -4.914 4.324 -2.145 0.281 C21 6ZV 11 6ZV C12 C11 C 0 1 Y N N 21.606 36.789 -12.646 -3.808 0.291 -0.962 C12 6ZV 12 6ZV C16 C12 C 0 1 Y N N 24.708 35.793 -6.063 3.673 -0.944 -0.022 C16 6ZV 13 6ZV C11 C13 C 0 1 Y N N 20.692 37.347 -11.768 -4.578 1.405 -0.691 C11 6ZV 14 6ZV C19 C14 C 0 1 Y N N 24.366 37.504 -3.812 6.408 -0.977 0.456 C19 6ZV 15 6ZV C18 C15 C 0 1 Y N N 23.610 37.638 -4.978 5.759 0.232 0.153 C18 6ZV 16 6ZV C20 C16 C 0 1 Y N N 25.301 36.472 -3.828 5.668 -2.165 0.517 C20 6ZV 17 6ZV C8 C17 C 0 1 Y N N 22.771 35.733 -10.962 -1.938 1.280 -0.039 C8 6ZV 18 6ZV C23 C18 C 0 1 Y N N 23.068 39.169 -3.465 7.914 0.590 0.469 C23 6ZV 19 6ZV C31 C19 C 0 1 N N N 18.870 40.011 -13.742 -8.275 1.141 -0.194 C31 6ZV 20 6ZV C35 C20 C 0 1 N N N 20.766 40.371 -12.331 -6.570 -0.515 0.265 C35 6ZV 21 6ZV C32 C21 C 0 1 N N N 19.326 41.126 -14.660 -9.072 0.657 1.020 C32 6ZV 22 6ZV C34 C22 C 0 1 N N N 21.232 41.502 -13.235 -7.368 -0.999 1.479 C34 6ZV 23 6ZV C25 C23 C 0 1 N N N 22.372 40.315 -2.831 9.246 1.285 0.590 C25 6ZV 24 6ZV C27 C24 C 0 1 N N N 20.807 38.695 -6.272 5.934 2.823 -1.480 C27 6ZV 25 6ZV C28 C25 C 0 1 N N N 22.880 40.014 -6.867 5.612 3.224 0.965 C28 6ZV 26 6ZV C14 C26 C 0 1 N N N 19.577 38.253 -12.245 -6.036 1.433 -1.071 C14 6ZV 27 6ZV C26 C27 C 0 1 N N N 21.983 39.502 -5.756 6.548 2.634 -0.092 C26 6ZV 28 6ZV N N2 N 0 1 Y N N 22.623 35.996 -12.274 -2.528 0.259 -0.643 N 6ZV 29 6ZV N1 N3 N 0 1 Y N N 25.073 33.372 -9.550 -0.447 -0.903 -0.726 N1 6ZV 30 6ZV N24 N4 N 0 1 Y N N 24.009 38.469 -2.887 7.721 -0.686 0.637 N24 6ZV 31 6ZV N3 N5 N 0 1 Y N N 24.303 35.319 -8.371 1.465 0.096 0.108 N3 6ZV 32 6ZV N22 N6 N 0 1 Y N N 22.756 38.737 -4.742 6.739 1.205 0.168 N22 6ZV 33 6ZV N30 N7 N 0 1 N N N 20.019 39.363 -13.102 -6.842 0.912 0.041 N30 6ZV 34 6ZV N7 N8 N 0 1 N N N 23.895 34.969 -10.656 -0.587 1.199 0.289 N7 6ZV 35 6ZV F29 F1 F 0 1 N N N 26.033 36.259 -2.713 6.285 -3.331 0.809 F29 6ZV 36 6ZV F15 F2 F 0 1 N N N 26.034 33.015 -6.081 2.322 -3.083 -1.325 F15 6ZV 37 6ZV H69 H1 H 0 1 N N N 18.300 43.159 -13.496 -8.975 -2.617 0.258 H69 6ZV 38 6ZV H77 H2 H 0 1 N N N 19.048 42.314 -12.098 -8.868 -1.198 -0.812 H77 6ZV 39 6ZV H78 H3 H 0 1 N N N 19.200 44.742 -11.867 -11.173 -2.112 -0.773 H78 6ZV 40 6ZV H79 H4 H 0 1 N N N 20.827 44.000 -12.031 -11.230 -1.893 0.993 H79 6ZV 41 6ZV H76 H5 H 0 1 N N N 20.079 44.844 -13.430 -11.123 -0.474 -0.077 H76 6ZV 42 6ZV H42 H6 H 0 1 N N N 26.136 31.971 -8.434 -0.275 -2.779 -1.630 H42 6ZV 43 6ZV H41 H8 H 0 1 N N N 20.154 37.447 -9.703 -4.577 3.379 0.163 H41 6ZV 44 6ZV H68 H9 H 0 1 N N N 22.019 36.013 -8.948 -2.170 3.261 0.761 H68 6ZV 45 6ZV H39 H10 H 0 1 N N N 23.124 36.949 -6.955 3.892 1.171 -0.324 H39 6ZV 46 6ZV H40 H11 H 0 1 N N N 26.256 34.893 -4.880 3.757 -3.064 0.329 H40 6ZV 47 6ZV H38 H12 H 0 1 N N N 21.493 37.006 -13.698 -4.256 -0.560 -1.453 H38 6ZV 48 6ZV H44 H13 H 0 1 N N N 18.213 40.429 -12.965 -8.590 0.590 -1.080 H44 6ZV 49 6ZV H43 H14 H 0 1 N N N 18.315 39.264 -14.329 -8.452 2.206 -0.345 H43 6ZV 50 6ZV H65 H15 H 0 1 N N N 21.642 39.895 -11.868 -5.505 -0.658 0.449 H65 6ZV 51 6ZV H66 H16 H 0 1 N N N 20.114 40.781 -11.546 -6.866 -1.085 -0.616 H66 6ZV 52 6ZV H71 H17 H 0 1 N N N 18.444 41.604 -15.111 -10.137 0.799 0.835 H71 6ZV 53 6ZV H72 H18 H 0 1 N N N 19.959 40.702 -15.454 -8.775 1.226 1.900 H72 6ZV 54 6ZV H74 H19 H 0 1 N N N 21.924 41.097 -13.988 -7.052 -0.449 2.365 H74 6ZV 55 6ZV H73 H20 H 0 1 N N N 21.753 42.256 -12.627 -7.190 -2.064 1.629 H73 6ZV 56 6ZV H51 H21 H 0 1 N N N 22.771 40.472 -1.818 9.699 1.377 -0.398 H51 6ZV 57 6ZV H52 H22 H 0 1 N N N 22.534 41.221 -3.434 9.101 2.277 1.017 H52 6ZV 58 6ZV H53 H23 H 0 1 N N N 21.294 40.102 -2.771 9.902 0.702 1.237 H53 6ZV 59 6ZV H57 H24 H 0 1 N N N 20.196 38.353 -5.424 5.718 3.879 -1.642 H57 6ZV 60 6ZV H58 H25 H 0 1 N N N 20.194 39.323 -6.935 6.636 2.475 -2.238 H58 6ZV 61 6ZV H59 H26 H 0 1 N N N 21.178 37.824 -6.832 5.010 2.248 -1.550 H59 6ZV 62 6ZV H62 H27 H 0 1 N N N 23.711 40.589 -6.432 4.649 2.715 0.921 H62 6ZV 63 6ZV H60 H28 H 0 1 N N N 23.282 39.162 -7.436 6.049 3.090 1.954 H60 6ZV 64 6ZV H61 H29 H 0 1 N N N 22.298 40.662 -7.539 5.470 4.287 0.771 H61 6ZV 65 6ZV H63 H30 H 0 1 N N N 19.078 38.678 -11.362 -6.335 2.459 -1.287 H63 6ZV 66 6ZV H64 H31 H 0 1 N N N 18.859 37.644 -12.814 -6.193 0.815 -1.954 H64 6ZV 67 6ZV H67 H32 H 0 1 N N N 21.566 40.385 -5.250 7.511 3.143 -0.048 H67 6ZV 68 6ZV H70 H34 H 0 1 N N N 24.410 34.670 -11.459 -0.170 1.908 0.803 H70 6ZV 69 # # 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 6ZV C32 N2 SING N N 1 6ZV C32 C31 SING N N 2 6ZV N2 C34 SING N N 3 6ZV N2 C1 SING N N 4 6ZV C31 N30 SING N N 5 6ZV C34 C35 SING N N 6 6ZV N30 C35 SING N N 7 6ZV N30 C14 SING N N 8 6ZV C1 C3 SING N N 9 6ZV C12 N DOUB Y N 10 6ZV C12 C11 SING Y N 11 6ZV N C8 SING Y N 12 6ZV C14 C11 SING N N 13 6ZV C11 C10 DOUB Y N 14 6ZV C8 N7 SING N N 15 6ZV C8 C DOUB Y N 16 6ZV N7 C2 SING N N 17 6ZV C10 C SING Y N 18 6ZV N1 C2 DOUB Y N 19 6ZV N1 C6 SING Y N 20 6ZV C2 N3 SING Y N 21 6ZV C6 C5 DOUB Y N 22 6ZV N3 C4 DOUB Y N 23 6ZV C4 C5 SING Y N 24 6ZV C4 C16 SING N N 25 6ZV C5 F15 SING N N 26 6ZV C28 C26 SING N N 27 6ZV C27 C26 SING N N 28 6ZV C17 C16 DOUB Y N 29 6ZV C17 C18 SING Y N 30 6ZV C16 C21 SING Y N 31 6ZV C26 N22 SING N N 32 6ZV C18 N22 SING Y N 33 6ZV C18 C19 DOUB Y N 34 6ZV C21 C20 DOUB Y N 35 6ZV N22 C23 SING Y N 36 6ZV C20 C19 SING Y N 37 6ZV C20 F29 SING N N 38 6ZV C19 N24 SING Y N 39 6ZV C23 N24 DOUB Y N 40 6ZV C23 C25 SING N N 41 6ZV C1 H69 SING N N 42 6ZV C1 H77 SING N N 43 6ZV C3 H78 SING N N 44 6ZV C3 H79 SING N N 45 6ZV C3 H76 SING N N 46 6ZV C6 H42 SING N N 47 6ZV C10 H41 SING N N 48 6ZV C H68 SING N N 49 6ZV C17 H39 SING N N 50 6ZV C21 H40 SING N N 51 6ZV C12 H38 SING N N 52 6ZV C31 H44 SING N N 53 6ZV C31 H43 SING N N 54 6ZV C35 H65 SING N N 55 6ZV C35 H66 SING N N 56 6ZV C32 H71 SING N N 57 6ZV C32 H72 SING N N 58 6ZV C34 H74 SING N N 59 6ZV C34 H73 SING N N 60 6ZV C25 H51 SING N N 61 6ZV C25 H52 SING N N 62 6ZV C25 H53 SING N N 63 6ZV C27 H57 SING N N 64 6ZV C27 H58 SING N N 65 6ZV C27 H59 SING N N 66 6ZV C28 H62 SING N N 67 6ZV C28 H60 SING N N 68 6ZV C28 H61 SING N N 69 6ZV C14 H63 SING N N 70 6ZV C14 H64 SING N N 71 6ZV C26 H67 SING N N 72 6ZV N7 H70 SING N N 73 # # 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 6ZV SMILES ACDLabs 12.01 "C(C)N1CCN(CC1)Cc5ccc(Nc2nc(c(F)cn2)c4cc3c(nc(C)n3C(C)C)c(c4)F)nc5" 6ZV InChI InChI 1.03 "InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)" 6ZV InChIKey InChI 1.03 UZWDCWONPYILKI-UHFFFAOYSA-N 6ZV SMILES_CANONICAL CACTVS 3.385 "CCN1CCN(CC1)Cc2ccc(Nc3ncc(F)c(n3)c4cc(F)c5nc(C)n(C(C)C)c5c4)nc2" 6ZV SMILES CACTVS 3.385 "CCN1CCN(CC1)Cc2ccc(Nc3ncc(F)c(n3)c4cc(F)c5nc(C)n(C(C)C)c5c4)nc2" 6ZV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCN1CCN(CC1)Cc2ccc(nc2)Nc3ncc(c(n3)c4cc5c(c(c4)F)nc(n5C(C)C)C)F" 6ZV SMILES "OpenEye OEToolkits" 2.0.5 "CCN1CCN(CC1)Cc2ccc(nc2)Nc3ncc(c(n3)c4cc5c(c(c4)F)nc(n5C(C)C)C)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 6ZV "SYSTEMATIC NAME" ACDLabs 12.01 "N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-benzimidazol-6-yl]pyrimidin-2-amine" 6ZV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{N}-[5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl]-5-fluoranyl-4-(7-fluoranyl-2-methyl-3-propan-2-yl-benzimidazol-5-yl)pyrimidin-2-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6ZV "Create component" 2016-08-03 RCSB 6ZV "Initial release" 2016-08-23 RCSB 6ZV "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6ZV _pdbx_chem_comp_synonyms.name Abemaciclib _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##