data_KHG # _chem_comp.id KHG _chem_comp.name "(1S,3R,5R,7S)-N-(trans-4-aminocyclohexyl)-3-methyl-5-phenyltricyclo[3.3.1.1~3,7~]decane-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H34 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-06 _chem_comp.pdbx_modified_date 2019-12-06 _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 366.540 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KHG _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 6NAE _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 KHG C12 C1 C 0 1 Y N N -47.325 11.124 -12.074 -5.848 2.595 0.549 C12 KHG 1 KHG C13 C2 C 0 1 Y N N -47.833 10.680 -10.871 -4.865 2.921 -0.366 C13 KHG 2 KHG C14 C3 C 0 1 Y N N -47.274 11.095 -9.671 -3.829 2.038 -0.611 C14 KHG 3 KHG C15 C4 C 0 1 N N N -45.063 13.866 -8.400 -1.316 0.537 0.132 C15 KHG 4 KHG C21 C5 C 0 1 N N N -40.290 15.897 -5.064 5.944 -0.218 1.039 C21 KHG 5 KHG C22 C6 C 0 1 N N N -39.408 15.882 -6.328 6.426 0.600 -0.161 C22 KHG 6 KHG C27 C7 C 0 1 N N N -45.377 14.116 -5.922 -0.349 -1.689 0.725 C27 KHG 7 KHG C24 C8 C 0 1 N N N -40.250 16.080 -7.605 5.388 1.673 -0.496 C24 KHG 8 KHG C01 C9 C 0 1 N N N -46.863 12.490 -4.674 -1.861 -3.608 1.248 C01 KHG 9 KHG C02 C10 C 0 1 N N R -45.854 12.656 -5.819 -1.682 -2.359 0.383 C02 KHG 10 KHG C03 C11 C 0 1 N N N -44.636 11.749 -5.575 -1.690 -2.755 -1.094 C03 KHG 11 KHG C04 C12 C 0 1 N N S -43.639 11.870 -6.737 -1.510 -1.505 -1.959 C04 KHG 12 KHG C05 C13 C 0 1 N N N -43.165 13.326 -6.830 -0.178 -0.836 -1.617 C05 KHG 13 KHG C06 C14 C 0 1 N N N -46.518 12.257 -7.148 -2.828 -1.382 0.655 C06 KHG 14 KHG C07 C15 C 0 1 N N R -45.537 12.396 -8.331 -2.649 -0.132 -0.209 C07 KHG 15 KHG C08 C16 C 0 1 N N N -44.322 11.478 -8.058 -2.656 -0.529 -1.687 C08 KHG 16 KHG C09 C17 C 0 1 Y N N -46.179 11.946 -9.646 -3.777 0.830 0.059 C09 KHG 17 KHG C10 C18 C 0 1 Y N N -45.667 12.378 -10.868 -4.760 0.505 0.975 C10 KHG 18 KHG C11 C19 C 0 1 Y N N -46.234 11.977 -12.064 -5.797 1.386 1.219 C11 KHG 19 KHG C16 C20 C 0 1 N N S -44.373 14.256 -7.082 -0.170 -0.439 -0.140 C16 KHG 20 KHG C17 C21 C 0 1 N N N -43.823 15.669 -7.192 1.143 0.220 0.197 C17 KHG 21 KHG C19 C22 C 0 1 N N N -42.066 17.184 -6.288 3.573 0.185 0.362 C19 KHG 22 KHG C20 C23 C 0 1 N N N -41.195 17.143 -5.031 4.612 -0.887 0.697 C20 KHG 23 KHG C25 C24 C 0 1 N N N -41.149 17.322 -7.508 4.055 1.003 -0.838 C25 KHG 24 KHG N18 N1 N 0 1 N N N -42.784 15.907 -6.358 2.297 -0.456 0.035 N18 KHG 25 KHG N23 N2 N 0 1 N N N -38.440 16.988 -6.223 7.706 1.243 0.167 N23 KHG 26 KHG O26 O1 O 0 1 N N N -44.265 16.506 -7.970 1.160 1.359 0.613 O26 KHG 27 KHG H1 H1 H 0 1 N N N -47.770 10.812 -13.007 -6.655 3.286 0.744 H1 KHG 28 KHG H2 H2 H 0 1 N N N -48.674 10.003 -10.863 -4.905 3.864 -0.889 H2 KHG 29 KHG H3 H3 H 0 1 N N N -47.699 10.749 -8.740 -3.061 2.293 -1.326 H3 KHG 30 KHG H4 H4 H 0 1 N N N -44.352 13.981 -9.232 -1.188 1.428 -0.483 H4 KHG 31 KHG H5 H5 H 0 1 N N N -45.931 14.522 -8.565 -1.310 0.820 1.185 H5 KHG 32 KHG H6 H6 H 0 1 N N N -40.920 14.995 -5.056 6.684 -0.982 1.278 H6 KHG 33 KHG H7 H7 H 0 1 N N N -39.643 15.900 -4.175 5.811 0.440 1.898 H7 KHG 34 KHG H8 H8 H 0 1 N N N -38.879 14.920 -6.389 6.560 -0.058 -1.019 H8 KHG 35 KHG H9 H9 H 0 1 N N N -44.890 14.408 -4.980 -0.344 -1.406 1.778 H9 KHG 36 KHG H10 H10 H 0 1 N N N -46.242 14.771 -6.106 0.467 -2.385 0.531 H10 KHG 37 KHG H11 H11 H 0 1 N N N -40.883 15.193 -7.755 5.254 2.331 0.362 H11 KHG 38 KHG H12 H12 H 0 1 N N N -39.573 16.197 -8.464 5.731 2.256 -1.351 H12 KHG 39 KHG H13 H13 H 0 1 N N N -46.389 12.775 -3.723 -1.856 -3.326 2.300 H13 KHG 40 KHG H14 H14 H 0 1 N N N -47.735 13.135 -4.857 -2.811 -4.085 1.005 H14 KHG 41 KHG H15 H15 H 0 1 N N N -47.188 11.441 -4.621 -1.045 -4.304 1.054 H15 KHG 42 KHG H16 H16 H 0 1 N N N -44.972 10.705 -5.493 -0.873 -3.451 -1.288 H16 KHG 43 KHG H17 H17 H 0 1 N N N -44.141 12.050 -4.640 -2.639 -3.232 -1.337 H17 KHG 44 KHG H18 H18 H 0 1 N N N -42.777 11.210 -6.556 -1.516 -1.788 -3.011 H18 KHG 45 KHG H19 H19 H 0 1 N N N -42.449 13.425 -7.659 0.638 -1.532 -1.811 H19 KHG 46 KHG H20 H20 H 0 1 N N N -42.675 13.611 -5.887 -0.050 0.054 -2.233 H20 KHG 47 KHG H21 H21 H 0 1 N N N -47.386 12.909 -7.324 -3.777 -1.859 0.412 H21 KHG 48 KHG H22 H22 H 0 1 N N N -46.852 11.211 -7.081 -2.822 -1.099 1.708 H22 KHG 49 KHG H23 H23 H 0 1 N N N -44.664 10.434 -7.993 -2.529 0.362 -2.303 H23 KHG 50 KHG H24 H24 H 0 1 N N N -43.600 11.577 -8.882 -3.606 -1.006 -1.930 H24 KHG 51 KHG H25 H25 H 0 1 N N N -44.812 13.038 -10.881 -4.719 -0.439 1.498 H25 KHG 52 KHG H26 H26 H 0 1 N N N -45.823 12.332 -12.997 -6.565 1.132 1.933 H26 KHG 53 KHG H27 H27 H 0 1 N N N -42.766 18.032 -6.240 3.440 0.843 1.220 H27 KHG 54 KHG H28 H28 H 0 1 N N N -40.570 18.047 -4.990 4.745 -1.546 -0.161 H28 KHG 55 KHG H29 H29 H 0 1 N N N -41.840 17.102 -4.141 4.268 -1.470 1.552 H29 KHG 56 KHG H30 H30 H 0 1 N N N -40.525 18.221 -7.399 3.316 1.768 -1.077 H30 KHG 57 KHG H31 H31 H 0 1 N N N -41.759 17.407 -8.419 4.188 0.345 -1.696 H31 KHG 58 KHG H32 H32 H 0 1 N N N -42.488 15.168 -5.753 2.283 -1.367 -0.298 H32 KHG 59 KHG H33 H33 H 0 1 N N N -37.887 16.871 -5.398 8.045 1.790 -0.610 H33 KHG 60 KHG H34 H34 H 0 1 N N N -37.844 16.987 -7.026 7.624 1.809 0.999 H34 KHG 61 # # 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 KHG C12 C11 DOUB Y N 1 KHG C12 C13 SING Y N 2 KHG C11 C10 SING Y N 3 KHG C13 C14 DOUB Y N 4 KHG C10 C09 DOUB Y N 5 KHG C14 C09 SING Y N 6 KHG C09 C07 SING N N 7 KHG C15 C07 SING N N 8 KHG C15 C16 SING N N 9 KHG C07 C08 SING N N 10 KHG C07 C06 SING N N 11 KHG C08 C04 SING N N 12 KHG O26 C17 DOUB N N 13 KHG C24 C25 SING N N 14 KHG C24 C22 SING N N 15 KHG C25 C19 SING N N 16 KHG C17 C16 SING N N 17 KHG C17 N18 SING N N 18 KHG C06 C02 SING N N 19 KHG C16 C05 SING N N 20 KHG C16 C27 SING N N 21 KHG C05 C04 SING N N 22 KHG C04 C03 SING N N 23 KHG N18 C19 SING N N 24 KHG C22 N23 SING N N 25 KHG C22 C21 SING N N 26 KHG C19 C20 SING N N 27 KHG C27 C02 SING N N 28 KHG C02 C03 SING N N 29 KHG C02 C01 SING N N 30 KHG C21 C20 SING N N 31 KHG C12 H1 SING N N 32 KHG C13 H2 SING N N 33 KHG C14 H3 SING N N 34 KHG C15 H4 SING N N 35 KHG C15 H5 SING N N 36 KHG C21 H6 SING N N 37 KHG C21 H7 SING N N 38 KHG C22 H8 SING N N 39 KHG C27 H9 SING N N 40 KHG C27 H10 SING N N 41 KHG C24 H11 SING N N 42 KHG C24 H12 SING N N 43 KHG C01 H13 SING N N 44 KHG C01 H14 SING N N 45 KHG C01 H15 SING N N 46 KHG C03 H16 SING N N 47 KHG C03 H17 SING N N 48 KHG C04 H18 SING N N 49 KHG C05 H19 SING N N 50 KHG C05 H20 SING N N 51 KHG C06 H21 SING N N 52 KHG C06 H22 SING N N 53 KHG C08 H23 SING N N 54 KHG C08 H24 SING N N 55 KHG C10 H25 SING N N 56 KHG C11 H26 SING N N 57 KHG C19 H27 SING N N 58 KHG C20 H28 SING N N 59 KHG C20 H29 SING N N 60 KHG C25 H30 SING N N 61 KHG C25 H31 SING N N 62 KHG N18 H32 SING N N 63 KHG N23 H33 SING N N 64 KHG N23 H34 SING N N 65 # # 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 KHG SMILES ACDLabs 12.01 "c1ccc(cc1)C43CC2(CC(C)(CC(C2)C3)C4)C(NC5CCC(N)CC5)=O" KHG InChI InChI 1.03 "InChI=1S/C24H34N2O/c1-22-11-17-12-23(14-22,18-5-3-2-4-6-18)16-24(13-17,15-22)21(27)26-20-9-7-19(25)8-10-20/h2-6,17,19-20H,7-16,25H2,1H3,(H,26,27)/t17-,19-,20-,22+,23+,24-/m0/s1" KHG InChIKey InChI 1.03 TZNRCHUCVIMHIH-UCWUHLBISA-N KHG SMILES_CANONICAL CACTVS 3.385 "C[C@]12C[C@@H]3C[C@](C1)(C[C@@](C3)(C2)c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC5" KHG SMILES CACTVS 3.385 "C[C]12C[CH]3C[C](C1)(C[C](C3)(C2)c4ccccc4)C(=O)N[CH]5CC[CH](N)CC5" KHG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@]12C[C@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5" KHG SMILES "OpenEye OEToolkits" 2.0.6 "CC12CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5" # # 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 KHG "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,3R,5R,7S)-N-(trans-4-aminocyclohexyl)-3-methyl-5-phenyltricyclo[3.3.1.1~3,7~]decane-1-carboxamide" KHG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},3~{R},5~{R},7~{S})-~{N}-(4-azanylcyclohexyl)-3-methyl-5-phenyl-adamantane-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 KHG "Create component" 2018-12-06 RCSB KHG "Initial release" 2019-12-11 RCSB ##