data_H9H # _chem_comp.id H9H _chem_comp.name "1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H35 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-03 _chem_comp.pdbx_modified_date 2019-04-19 _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 521.674 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H9H _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 6IC7 _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 H9H C1 C1 C 0 1 N N R 15.688 -17.625 -21.275 -5.479 1.661 0.204 C1 H9H 1 H9H C2 C2 C 0 1 N N R 15.400 -16.713 -22.467 -4.543 2.868 0.293 C2 H9H 2 H9H C3 C3 C 0 1 N N N 16.315 -16.232 -21.369 -5.402 2.656 -0.956 C3 H9H 3 H9H N4 N1 N 0 1 N N N 14.747 -17.878 -20.201 -4.868 0.345 0.008 N4 H9H 4 H9H C5 C4 C 0 1 N N N 13.538 -18.518 -20.335 -5.645 -0.753 -0.078 C5 H9H 5 H9H C6 C5 C 0 1 N N N 12.567 -18.541 -19.142 -5.016 -2.108 -0.280 C6 H9H 6 H9H C10 C6 C 0 1 Y N N 13.400 -15.393 -21.681 -2.217 2.957 1.210 C10 H9H 7 H9H C11 C7 C 0 1 Y N N 12.218 -14.695 -21.932 -0.861 2.719 1.106 C11 H9H 8 H9H C12 C8 C 0 1 Y N N 11.718 -14.605 -23.262 -0.345 2.136 -0.049 C12 H9H 9 H9H N37 N2 N 0 1 N N N 17.418 -19.142 -22.295 -7.630 1.694 1.678 N37 H9H 10 H9H C36 C9 C 0 1 N N N 16.602 -18.634 -21.696 -6.693 1.680 1.036 C36 H9H 11 H9H O7 O1 O 0 1 N N N 13.184 -19.137 -21.350 -6.851 -0.651 0.008 O7 H9H 12 H9H C35 C10 C 0 1 N N N 13.071 -19.591 -18.124 -4.603 -2.685 1.076 C35 H9H 13 H9H C34 C11 C 0 1 N N N 12.203 -19.599 -16.831 -3.964 -4.061 0.870 C34 H9H 14 H9H C33 C12 C 0 1 N N N 12.046 -18.196 -16.249 -4.974 -4.997 0.204 C33 H9H 15 H9H C32 C13 C 0 1 N N N 11.516 -17.185 -17.242 -5.387 -4.420 -1.151 C32 H9H 16 H9H C31 C14 C 0 1 N N N 12.351 -17.144 -18.527 -6.026 -3.044 -0.946 C31 H9H 17 H9H N8 N3 N 0 1 N N N 11.245 -18.941 -19.638 -3.831 -1.974 -1.138 N8 H9H 18 H9H C9 C15 C 0 1 Y N N 14.113 -16.001 -22.735 -3.063 2.612 0.171 C9 H9H 19 H9H C14 C16 C 0 1 Y N N 13.666 -15.895 -24.064 -2.556 2.032 -0.978 C14 H9H 20 H9H C13 C17 C 0 1 Y N N 12.496 -15.167 -24.328 -1.202 1.796 -1.094 C13 H9H 21 H9H C15 C18 C 0 1 Y N N 10.501 -13.850 -23.576 1.112 1.878 -0.167 C15 H9H 22 H9H C20 C19 C 0 1 Y N N 9.783 -14.088 -24.768 1.967 2.213 0.881 C20 H9H 23 H9H C19 C20 C 0 1 Y N N 8.647 -13.335 -25.119 3.321 1.971 0.766 C19 H9H 24 H9H C18 C21 C 0 1 Y N N 8.239 -12.320 -24.217 3.829 1.397 -0.385 C18 H9H 25 H9H C17 C22 C 0 1 Y N N 8.954 -12.037 -23.032 2.984 1.063 -1.428 C17 H9H 26 H9H C16 C23 C 0 1 Y N N 10.092 -12.805 -22.710 1.628 1.295 -1.322 C16 H9H 27 H9H S21 S1 S 0 1 N N N 6.834 -11.299 -24.619 5.559 1.092 -0.525 S21 H9H 28 H9H O29 O2 O 0 1 N N N 5.951 -12.026 -25.545 5.847 1.044 -1.915 O29 H9H 29 H9H O30 O3 O 0 1 N N N 6.455 -10.623 -23.373 6.199 1.991 0.371 O30 H9H 30 H9H N22 N4 N 0 1 N N N 7.577 -10.057 -25.567 5.837 -0.431 0.063 N22 H9H 31 H9H C27 C24 C 0 1 N N N 7.737 -10.276 -27.021 6.135 -0.648 1.487 C27 H9H 32 H9H C26 C25 C 0 1 N N N 7.900 -8.918 -27.722 7.403 -1.502 1.594 C26 H9H 33 H9H N25 N5 N 0 1 N N N 9.064 -8.194 -27.163 7.233 -2.727 0.802 N25 H9H 34 H9H C28 C26 C 0 1 N N N 10.375 -8.847 -27.492 8.354 -3.652 1.015 C28 H9H 35 H9H C24 C27 C 0 1 N N N 8.861 -7.904 -25.718 7.068 -2.420 -0.625 C24 H9H 36 H9H C23 C28 C 0 1 N N N 8.566 -9.172 -24.901 5.786 -1.604 -0.824 C23 H9H 37 H9H H1 H1 H 0 1 N N N 15.934 -17.015 -23.380 -4.827 3.677 0.967 H1 H9H 38 H9H H2 H2 H 0 1 N N N 17.393 -16.127 -21.560 -4.896 2.331 -1.865 H2 H9H 39 H9H H3 H3 H 0 1 N N N 15.984 -15.434 -20.689 -6.250 3.325 -1.103 H3 H9H 40 H9H H4 H4 H 0 1 N N N 14.999 -17.560 -19.287 -3.904 0.263 -0.061 H4 H9H 41 H9H H5 H5 H 0 1 N N N 13.772 -15.468 -20.670 -2.618 3.409 2.105 H5 H9H 42 H9H H6 H6 H 0 1 N N N 11.684 -14.224 -21.120 -0.202 2.984 1.919 H6 H9H 43 H9H H7 H7 H 0 1 N N N 13.029 -20.587 -18.588 -3.883 -2.018 1.551 H7 H9H 44 H9H H8 H8 H 0 1 N N N 14.111 -19.356 -17.854 -5.482 -2.784 1.712 H8 H9H 45 H9H H9 H9 H 0 1 N N N 11.207 -19.999 -17.072 -3.085 -3.962 0.234 H9 H9H 46 H9H H10 H10 H 0 1 N N N 12.685 -20.244 -16.082 -3.669 -4.472 1.836 H10 H9H 47 H9H H11 H11 H 0 1 N N N 13.030 -17.854 -15.896 -4.519 -5.977 0.058 H11 H9H 48 H9H H12 H12 H 0 1 N N N 11.349 -18.248 -15.400 -5.853 -5.096 0.840 H12 H9H 49 H9H H13 H13 H 0 1 N N N 11.533 -16.189 -16.776 -4.508 -4.321 -1.788 H13 H9H 50 H9H H14 H14 H 0 1 N N N 10.481 -17.451 -17.501 -6.107 -5.087 -1.627 H14 H9H 51 H9H H15 H15 H 0 1 N N N 13.333 -16.706 -18.295 -6.905 -3.143 -0.310 H15 H9H 52 H9H H16 H16 H 0 1 N N N 11.833 -16.512 -19.263 -6.321 -2.633 -1.912 H16 H9H 53 H9H H17 H17 H 0 1 N N N 10.596 -18.963 -18.878 -3.149 -1.360 -0.719 H17 H9H 54 H9H H18 H18 H 0 1 N N N 10.933 -18.283 -20.324 -3.429 -2.877 -1.341 H18 H9H 55 H9H H20 H20 H 0 1 N N N 14.214 -16.366 -24.867 -3.222 1.765 -1.785 H20 H9H 56 H9H H21 H21 H 0 1 N N N 12.176 -15.028 -25.350 -0.807 1.343 -1.992 H21 H9H 57 H9H H22 H22 H 0 1 N N N 10.116 -14.873 -25.431 1.572 2.661 1.780 H22 H9H 58 H9H H23 H23 H 0 1 N N N 8.109 -13.522 -26.036 3.986 2.230 1.577 H23 H9H 59 H9H H24 H24 H 0 1 N N N 8.632 -11.240 -22.379 3.386 0.616 -2.325 H24 H9H 60 H9H H25 H25 H 0 1 N N N 10.649 -12.598 -21.808 0.968 1.030 -2.135 H25 H9H 61 H9H H26 H26 H 0 1 N N N 6.848 -10.789 -27.416 6.297 0.312 1.977 H26 H9H 62 H9H H27 H27 H 0 1 N N N 8.629 -10.894 -27.204 5.301 -1.165 1.961 H27 H9H 63 H9H H28 H28 H 0 1 N N N 6.991 -8.318 -27.569 8.254 -0.938 1.214 H28 H9H 64 H9H H29 H29 H 0 1 N N N 8.055 -9.081 -28.799 7.577 -1.765 2.638 H29 H9H 65 H9H H31 H31 H 0 1 N N N 11.197 -8.264 -27.050 8.407 -3.922 2.069 H31 H9H 66 H9H H32 H32 H 0 1 N N N 10.389 -9.868 -27.083 8.203 -4.550 0.416 H32 H9H 67 H9H H33 H33 H 0 1 N N N 10.500 -8.888 -28.584 9.285 -3.169 0.716 H33 H9H 68 H9H H34 H34 H 0 1 N N N 9.772 -7.432 -25.321 7.924 -1.843 -0.975 H34 H9H 69 H9H H35 H35 H 0 1 N N N 8.013 -7.211 -25.613 6.998 -3.348 -1.192 H35 H9H 70 H9H H36 H36 H 0 1 N N N 9.504 -9.730 -24.764 4.922 -2.218 -0.569 H36 H9H 71 H9H H37 H37 H 0 1 N N N 8.169 -8.875 -23.919 5.713 -1.275 -1.860 H37 H9H 72 # # 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 H9H C26 N25 SING N N 1 H9H C26 C27 SING N N 2 H9H C28 N25 SING N N 3 H9H N25 C24 SING N N 4 H9H C27 N22 SING N N 5 H9H C24 C23 SING N N 6 H9H N22 C23 SING N N 7 H9H N22 S21 SING N N 8 H9H O29 S21 DOUB N N 9 H9H C19 C20 DOUB Y N 10 H9H C19 C18 SING Y N 11 H9H C20 C15 SING Y N 12 H9H S21 C18 SING N N 13 H9H S21 O30 DOUB N N 14 H9H C13 C14 DOUB Y N 15 H9H C13 C12 SING Y N 16 H9H C18 C17 DOUB Y N 17 H9H C14 C9 SING Y N 18 H9H C15 C12 SING N N 19 H9H C15 C16 DOUB Y N 20 H9H C12 C11 DOUB Y N 21 H9H C17 C16 SING Y N 22 H9H C9 C2 SING N N 23 H9H C9 C10 DOUB Y N 24 H9H C2 C3 SING N N 25 H9H C2 C1 SING N N 26 H9H N37 C36 TRIP N N 27 H9H C11 C10 SING Y N 28 H9H C36 C1 SING N N 29 H9H C3 C1 SING N N 30 H9H O7 C5 DOUB N N 31 H9H C1 N4 SING N N 32 H9H C5 N4 SING N N 33 H9H C5 C6 SING N N 34 H9H N8 C6 SING N N 35 H9H C6 C31 SING N N 36 H9H C6 C35 SING N N 37 H9H C31 C32 SING N N 38 H9H C35 C34 SING N N 39 H9H C32 C33 SING N N 40 H9H C34 C33 SING N N 41 H9H C2 H1 SING N N 42 H9H C3 H2 SING N N 43 H9H C3 H3 SING N N 44 H9H N4 H4 SING N N 45 H9H C10 H5 SING N N 46 H9H C11 H6 SING N N 47 H9H C35 H7 SING N N 48 H9H C35 H8 SING N N 49 H9H C34 H9 SING N N 50 H9H C34 H10 SING N N 51 H9H C33 H11 SING N N 52 H9H C33 H12 SING N N 53 H9H C32 H13 SING N N 54 H9H C32 H14 SING N N 55 H9H C31 H15 SING N N 56 H9H C31 H16 SING N N 57 H9H N8 H17 SING N N 58 H9H N8 H18 SING N N 59 H9H C14 H20 SING N N 60 H9H C13 H21 SING N N 61 H9H C20 H22 SING N N 62 H9H C19 H23 SING N N 63 H9H C17 H24 SING N N 64 H9H C16 H25 SING N N 65 H9H C27 H26 SING N N 66 H9H C27 H27 SING N N 67 H9H C26 H28 SING N N 68 H9H C26 H29 SING N N 69 H9H C28 H31 SING N N 70 H9H C28 H32 SING N N 71 H9H C28 H33 SING N N 72 H9H C24 H34 SING N N 73 H9H C24 H35 SING N N 74 H9H C23 H36 SING N N 75 H9H C23 H37 SING N N 76 # # 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 H9H InChI InChI 1.03 "InChI=1S/C28H35N5O3S/c1-32-15-17-33(18-16-32)37(35,36)24-11-9-22(10-12-24)21-5-7-23(8-6-21)25-19-28(25,20-29)31-26(34)27(30)13-3-2-4-14-27/h5-12,25H,2-4,13-19,30H2,1H3,(H,31,34)/t25-,28+/m1/s1" H9H InChIKey InChI 1.03 SWZRIDKYXBZXMW-NAKRPHOHSA-N H9H SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@]4(NC(=O)C5(N)CCCCC5)C#N" H9H SMILES CACTVS 3.385 "CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3ccc(cc3)[CH]4C[C]4(NC(=O)C5(N)CCCCC5)C#N" H9H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3ccc(cc3)[C@H]4C[C@@]4(C#N)NC(=O)C5(CCCCC5)N" H9H SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3ccc(cc3)C4CC4(C#N)NC(=O)C5(CCCCC5)N" # _pdbx_chem_comp_identifier.comp_id H9H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-azanyl-~{N}-[(1~{R},2~{R})-1-cyano-2-[4-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]cyclopropyl]cyclohexane-1-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 H9H "Create component" 2018-12-03 EBI H9H "Initial release" 2019-04-24 RCSB ##