data_98E # _chem_comp.id 98E _chem_comp.name "(S)-N-(5-chloro-3-((4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl)methyl)-2-methylphenyl)-2-methylpyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H32 Cl N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-28 _chem_comp.pdbx_modified_date 2017-06-16 _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 470.007 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 98E _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 5NTP _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 98E C2 C1 C 0 1 N N N 19.411 12.831 23.694 2.332 1.483 0.173 C2 98E 1 98E C3 C2 C 0 1 N N N 20.787 12.188 23.399 3.043 0.502 1.112 C3 98E 2 98E C11 C3 C 0 1 N N N 25.938 13.458 23.750 8.501 -2.191 0.777 C11 98E 3 98E C12 C4 C 0 1 N N N 22.612 13.180 22.046 5.387 -0.178 0.870 C12 98E 4 98E C14 C5 C 0 1 N N N 20.211 11.343 20.216 2.939 -1.987 -0.723 C14 98E 5 98E C15 C6 C 0 1 Y N N 14.943 11.985 19.928 -2.442 1.102 -0.652 C15 98E 6 98E C16 C7 C 0 1 Y N N 14.308 13.182 19.570 -2.686 2.300 0.006 C16 98E 7 98E C17 C8 C 0 1 Y N N 14.622 14.353 20.277 -1.708 3.277 0.045 C17 98E 8 98E C18 C9 C 0 1 Y N N 15.549 14.347 21.315 -0.488 3.061 -0.572 C18 98E 9 98E C19 C10 C 0 1 Y N N 16.185 13.155 21.669 -0.243 1.868 -1.227 C19 98E 10 98E C20 C11 C 0 1 Y N N 15.888 11.964 20.975 -1.216 0.889 -1.269 C20 98E 11 98E C21 C12 C 0 1 N N N 16.567 10.617 21.328 -0.947 -0.411 -1.984 C21 98E 12 98E C23 C13 C 0 1 N N N 17.177 13.246 22.837 1.087 1.637 -1.898 C23 98E 13 98E C25 C14 C 0 1 Y N N 14.425 6.693 16.264 -7.066 -3.107 0.366 C25 98E 14 98E C27 C15 C 0 1 Y N N 14.987 8.119 18.031 -6.272 -1.180 1.334 C27 98E 15 98E C28 C16 C 0 1 Y N N 14.581 9.237 17.286 -5.311 -1.083 0.321 C28 98E 16 98E C29 C17 C 0 1 Y N N 14.110 9.014 15.984 -5.293 -2.073 -0.668 C29 98E 17 98E N1 N1 N 0 1 N N N 18.534 12.764 22.499 1.921 0.777 -1.048 N1 98E 18 98E N4 N2 N 0 1 N N N 21.330 12.716 22.137 4.135 -0.146 0.370 N4 98E 19 98E C5 C18 C 0 1 N N S 20.470 12.699 20.933 3.826 -0.758 -0.931 C5 98E 20 98E C6 C19 C 0 1 N N N 19.150 13.422 21.311 3.084 0.273 -1.789 C6 98E 21 98E C7 C20 C 0 1 N N N 24.958 12.604 22.928 7.808 -0.823 0.901 C7 98E 22 98E C8 C21 C 0 1 N N N 23.559 13.216 23.238 6.468 -0.937 0.145 C8 98E 23 98E C9 C22 C 0 1 N N N 23.835 14.652 23.783 6.159 -2.455 0.147 C9 98E 24 98E C10 C23 C 0 1 N N N 25.353 14.873 23.571 7.559 -3.090 -0.050 C10 98E 25 98E O13 O1 O 0 1 N N N 23.073 13.602 20.991 5.642 0.404 1.903 O13 98E 26 98E CL CL CL 0 0 N N N 13.862 15.869 19.897 -2.011 4.775 0.867 CL 98E 27 98E N24 N3 N 0 1 N N N 14.713 10.758 19.254 -3.426 0.109 -0.688 N24 98E 28 98E N26 N4 N 0 1 Y N N 14.899 6.876 17.515 -7.118 -2.195 1.317 N26 98E 29 98E N30 N5 N 0 1 Y N N 14.040 7.748 15.511 -6.177 -3.053 -0.607 N30 98E 30 98E C31 C24 C 0 1 N N N 14.336 5.282 15.695 -8.049 -4.248 0.394 C31 98E 31 98E C32 C25 C 0 1 N N N 14.742 10.604 17.911 -4.344 0.034 0.297 C32 98E 32 98E O33 O2 O 0 1 N N N 14.932 11.538 17.145 -4.375 0.885 1.164 O33 98E 33 98E H1 H1 H 0 1 N N N 19.557 13.884 23.976 1.452 1.891 0.671 H1 98E 34 98E H2 H2 H 0 1 N N N 18.931 12.292 24.525 3.011 2.295 -0.087 H2 98E 35 98E H3 H3 H 0 1 N N N 20.669 11.097 23.317 3.451 1.043 1.966 H3 98E 36 98E H4 H4 H 0 1 N N N 21.481 12.421 24.220 2.335 -0.250 1.459 H4 98E 37 98E H5 H5 H 0 1 N N N 25.941 13.157 24.808 9.457 -2.080 0.264 H5 98E 38 98E H6 H6 H 0 1 N N N 26.960 13.394 23.348 8.656 -2.622 1.766 H6 98E 39 98E H7 H7 H 0 1 N N N 21.172 10.869 19.968 2.697 -2.428 -1.690 H7 98E 40 98E H8 H8 H 0 1 N N N 19.636 10.681 20.880 3.469 -2.718 -0.112 H8 98E 41 98E H9 H9 H 0 1 N N N 19.641 11.520 19.292 2.019 -1.691 -0.219 H9 98E 42 98E H10 H10 H 0 1 N N N 13.589 13.203 18.764 -3.638 2.469 0.487 H10 98E 43 98E H11 H11 H 0 1 N N N 15.776 15.260 21.845 0.274 3.825 -0.541 H11 98E 44 98E H12 H12 H 0 1 N N N 17.486 10.502 20.734 -1.168 -0.294 -3.045 H12 98E 45 98E H13 H13 H 0 1 N N N 16.819 10.603 22.399 0.100 -0.684 -1.859 H13 98E 46 98E H14 H14 H 0 1 N N N 15.879 9.789 21.102 -1.580 -1.193 -1.565 H14 98E 47 98E H15 H15 H 0 1 N N N 17.249 14.298 23.151 0.929 1.152 -2.861 H15 98E 48 98E H16 H16 H 0 1 N N N 16.790 12.641 23.670 1.588 2.593 -2.050 H16 98E 49 98E H17 H17 H 0 1 N N N 15.375 8.256 19.030 -6.321 -0.438 2.117 H17 98E 50 98E H18 H18 H 0 1 N N N 13.806 9.845 15.365 -4.569 -2.036 -1.468 H18 98E 51 98E H20 H20 H 0 1 N N N 20.961 13.342 20.188 4.750 -1.053 -1.429 H20 98E 52 98E H21 H21 H 0 1 N N N 19.365 14.474 21.548 2.750 -0.197 -2.714 H21 98E 53 98E H22 H22 H 0 1 N N N 18.451 13.372 20.463 3.753 1.101 -2.023 H22 98E 54 98E H23 H23 H 0 1 N N N 25.001 11.551 23.242 7.626 -0.591 1.951 H23 98E 55 98E H24 H24 H 0 1 N N N 25.185 12.676 21.854 8.427 -0.048 0.449 H24 98E 56 98E H25 H25 H 0 1 N N N 23.109 12.629 24.052 6.573 -0.569 -0.875 H25 98E 57 98E H26 H26 H 0 1 N N N 23.253 15.398 23.221 5.728 -2.760 1.101 H26 98E 58 98E H27 H27 H 0 1 N N N 23.580 14.716 24.851 5.494 -2.715 -0.676 H27 98E 59 98E H28 H28 H 0 1 N N N 25.760 15.567 24.321 7.841 -3.072 -1.103 H28 98E 60 98E H29 H29 H 0 1 N N N 25.559 15.261 22.563 7.573 -4.111 0.332 H29 98E 61 98E H30 H30 H 0 1 N N N 14.516 9.951 19.811 -3.449 -0.525 -1.421 H30 98E 62 98E H31 H31 H 0 1 N N N 13.939 5.324 14.670 -8.943 -3.972 -0.164 H31 98E 63 98E H32 H32 H 0 1 N N N 15.338 4.828 15.682 -7.595 -5.130 -0.060 H32 98E 64 98E H33 H33 H 0 1 N N N 13.667 4.675 16.323 -8.318 -4.470 1.426 H33 98E 65 # 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 98E N30 C29 DOUB Y N 1 98E N30 C25 SING Y N 2 98E C31 C25 SING N N 3 98E C29 C28 SING Y N 4 98E C25 N26 DOUB Y N 5 98E O33 C32 DOUB N N 6 98E C28 C32 SING N N 7 98E C28 C27 DOUB Y N 8 98E N26 C27 SING Y N 9 98E C32 N24 SING N N 10 98E N24 C15 SING N N 11 98E C16 C15 DOUB Y N 12 98E C16 C17 SING Y N 13 98E CL C17 SING N N 14 98E C15 C20 SING Y N 15 98E C14 C5 SING N N 16 98E C17 C18 DOUB Y N 17 98E C5 C6 SING N N 18 98E C5 N4 SING N N 19 98E C20 C21 SING N N 20 98E C20 C19 DOUB Y N 21 98E O13 C12 DOUB N N 22 98E C6 N1 SING N N 23 98E C18 C19 SING Y N 24 98E C19 C23 SING N N 25 98E C12 N4 SING N N 26 98E C12 C8 SING N N 27 98E N4 C3 SING N N 28 98E N1 C23 SING N N 29 98E N1 C2 SING N N 30 98E C7 C8 SING N N 31 98E C7 C11 SING N N 32 98E C8 C9 SING N N 33 98E C3 C2 SING N N 34 98E C10 C11 SING N N 35 98E C10 C9 SING N N 36 98E C2 H1 SING N N 37 98E C2 H2 SING N N 38 98E C3 H3 SING N N 39 98E C3 H4 SING N N 40 98E C11 H5 SING N N 41 98E C11 H6 SING N N 42 98E C14 H7 SING N N 43 98E C14 H8 SING N N 44 98E C14 H9 SING N N 45 98E C16 H10 SING N N 46 98E C18 H11 SING N N 47 98E C21 H12 SING N N 48 98E C21 H13 SING N N 49 98E C21 H14 SING N N 50 98E C23 H15 SING N N 51 98E C23 H16 SING N N 52 98E C27 H17 SING N N 53 98E C29 H18 SING N N 54 98E C5 H20 SING N N 55 98E C6 H21 SING N N 56 98E C6 H22 SING N N 57 98E C7 H23 SING N N 58 98E C7 H24 SING N N 59 98E C8 H25 SING N N 60 98E C9 H26 SING N N 61 98E C9 H27 SING N N 62 98E C10 H28 SING N N 63 98E C10 H29 SING N N 64 98E N24 H30 SING N N 65 98E C31 H31 SING N N 66 98E C31 H32 SING N N 67 98E C31 H33 SING N N 68 # 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 98E InChI InChI 1.03 "InChI=1S/C25H32ClN5O2/c1-16-14-30(8-9-31(16)25(33)19-6-4-5-7-19)15-20-10-22(26)11-23(17(20)2)29-24(32)21-12-27-18(3)28-13-21/h10-13,16,19H,4-9,14-15H2,1-3H3,(H,29,32)/t16-/m0/s1" 98E InChIKey InChI 1.03 HAXBJJXPLDXDIL-INIZCTEOSA-N 98E SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(Cl)cc(NC(=O)c4cnc(C)nc4)c3C" 98E SMILES CACTVS 3.385 "C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3cc(Cl)cc(NC(=O)c4cnc(C)nc4)c3C" 98E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(cc(cc1NC(=O)c2cnc(nc2)C)Cl)CN3CCN([C@H](C3)C)C(=O)C4CCCC4" 98E SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(cc(cc1NC(=O)c2cnc(nc2)C)Cl)CN3CCN(C(C3)C)C(=O)C4CCCC4" # 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 98E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[5-chloranyl-3-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-2-methyl-phenyl]-2-methyl-pyrimidine-5-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 98E "Create component" 2017-04-28 EBI 98E "Initial release" 2017-06-21 RCSB #