data_H7Z # _chem_comp.id H7Z _chem_comp.name "(1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H29 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-21 _chem_comp.pdbx_modified_date 2019-04-26 _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 355.474 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H7Z _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 6I8T _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 H7Z C8 C1 C 0 1 N N N 12.453 23.528 21.224 3.973 -2.329 -0.136 C8 H7Z 1 H7Z C9 C2 C 0 1 N N N 7.312 21.733 19.536 -0.355 1.260 0.162 C9 H7Z 2 H7Z C11 C3 C 0 1 N N N 6.274 22.862 19.711 -0.978 0.502 1.337 C11 H7Z 3 H7Z C12 C4 C 0 1 N N N 6.646 20.349 19.249 -0.957 0.741 -1.147 C12 H7Z 4 H7Z C13 C5 C 0 1 N N N 5.424 22.935 18.485 -2.497 0.681 1.306 C13 H7Z 5 H7Z C14 C6 C 0 1 N N N 5.626 20.477 18.072 -2.477 0.912 -1.107 C14 H7Z 6 H7Z N7 N1 N 0 1 N N N 4.720 21.656 18.253 -3.025 0.168 0.035 N7 H7Z 7 H7Z C5 C7 C 0 1 Y N N 9.378 21.853 22.696 3.449 1.393 0.209 C5 H7Z 8 H7Z C3 C8 C 0 1 Y N N 10.198 22.430 21.760 3.175 0.033 0.078 C3 H7Z 9 H7Z C4 C9 C 0 1 N N R 8.182 21.396 22.080 2.115 2.094 0.266 C4 H7Z 10 H7Z N2 N2 N 0 1 N N N 8.287 21.825 20.714 1.094 1.046 0.153 N2 H7Z 11 H7Z C1 C10 C 0 1 N N N 9.509 22.364 20.611 1.709 -0.145 0.045 C1 H7Z 12 H7Z N17 N3 N 0 1 N N N 12.125 24.007 19.993 4.998 -3.201 -0.212 N17 H7Z 13 H7Z C18 C11 C 0 1 Y N N 9.763 21.746 23.979 4.752 1.839 0.265 C18 H7Z 14 H7Z C19 C12 C 0 1 N N N 6.840 21.755 22.720 1.988 3.078 -0.900 C19 H7Z 15 H7Z C20 C13 C 0 1 Y N N 11.828 22.835 23.446 5.552 -0.414 0.062 C20 H7Z 16 H7Z C21 C14 C 0 1 Y N N 10.989 22.240 24.387 5.801 0.939 0.192 C21 H7Z 17 H7Z C22 C15 C 0 1 N N N 2.315 21.384 17.749 -5.007 -0.441 -1.268 C22 H7Z 18 H7Z C24 C16 C 0 1 N N N 2.523 23.518 15.676 -6.556 -0.560 1.216 C24 H7Z 19 H7Z C25 C17 C 0 1 N N N 1.193 21.626 16.696 -6.537 -0.413 -1.278 C25 H7Z 20 H7Z C26 C18 C 0 1 N N N 1.140 23.097 16.206 -7.070 -1.197 -0.077 C26 H7Z 21 H7Z C23 C19 C 0 1 N N N 3.561 23.341 16.792 -5.026 -0.589 1.226 C23 H7Z 22 H7Z C16 C20 C 0 1 N N N 3.672 21.856 17.231 -4.494 0.195 0.025 C16 H7Z 23 H7Z O10 O1 O 0 1 N N N 9.891 22.814 19.536 1.141 -1.214 -0.061 O10 H7Z 24 H7Z C6 C21 C 0 1 Y N N 11.451 22.946 22.095 4.242 -0.881 0.003 C6 H7Z 25 H7Z O15 O2 O 0 1 N N N 13.641 23.528 21.572 2.827 -2.733 -0.186 O15 H7Z 26 H7Z H1 H1 H 0 1 N N N 7.891 21.984 18.635 -0.565 2.325 0.263 H1 H7Z 27 H7Z H2 H2 H 0 1 N N N 6.793 23.821 19.858 -0.734 -0.557 1.258 H2 H7Z 28 H7Z H3 H3 H 0 1 N N N 5.642 22.650 20.586 -0.584 0.897 2.274 H3 H7Z 29 H7Z H4 H4 H 0 1 N N N 6.119 20.005 20.151 -0.549 1.306 -1.985 H4 H7Z 30 H7Z H5 H5 H 0 1 N N N 7.424 19.620 18.978 -0.712 -0.315 -1.266 H5 H7Z 31 H7Z H6 H6 H 0 1 N N N 6.062 23.157 17.617 -2.945 0.130 2.133 H6 H7Z 32 H7Z H7 H7 H 0 1 N N N 4.682 23.737 18.609 -2.741 1.739 1.399 H7 H7Z 33 H7Z H8 H8 H 0 1 N N N 5.017 19.562 18.027 -2.721 1.969 -1.001 H8 H7Z 34 H7Z H9 H9 H 0 1 N N N 6.181 20.595 17.130 -2.910 0.530 -2.031 H9 H7Z 35 H7Z H11 H11 H 0 1 N N N 8.224 20.297 22.072 2.009 2.622 1.214 H11 H7Z 36 H7Z H12 H12 H 0 1 N N N 12.839 24.352 19.384 4.822 -4.150 -0.308 H12 H7Z 37 H7Z H13 H13 H 0 1 N N N 11.170 24.014 19.697 5.912 -2.879 -0.172 H13 H7Z 38 H7Z H14 H14 H 0 1 N N N 9.111 21.271 24.697 4.955 2.895 0.366 H14 H7Z 39 H7Z H15 H15 H 0 1 N N N 6.823 21.401 23.761 2.093 2.540 -1.842 H15 H7Z 40 H7Z H16 H16 H 0 1 N N N 6.706 22.847 22.702 1.011 3.559 -0.863 H16 H7Z 41 H7Z H17 H17 H 0 1 N N N 6.026 21.276 22.157 2.769 3.834 -0.823 H17 H7Z 42 H7Z H18 H18 H 0 1 N N N 12.787 23.219 23.761 6.375 -1.111 0.005 H18 H7Z 43 H7Z H19 H19 H 0 1 N N N 11.292 22.166 25.421 6.820 1.296 0.236 H19 H7Z 44 H7Z H20 H20 H 0 1 N N N 2.070 21.937 18.668 -4.663 -1.474 -1.326 H20 H7Z 45 H7Z H21 H21 H 0 1 N N N 2.371 20.308 17.972 -4.628 0.117 -2.124 H21 H7Z 46 H7Z H22 H22 H 0 1 N N N 2.795 22.889 14.816 -6.900 0.473 1.275 H22 H7Z 47 H7Z H23 H23 H 0 1 N N N 2.493 24.572 15.364 -6.936 -1.118 2.072 H23 H7Z 48 H7Z H24 H24 H 0 1 N N N 0.224 21.371 17.149 -6.881 0.620 -1.219 H24 H7Z 49 H7Z H25 H25 H 0 1 N N N 1.376 20.973 15.830 -6.903 -0.866 -2.199 H25 H7Z 50 H7Z H26 H26 H 0 1 N N N 0.855 23.751 17.043 -6.725 -2.229 -0.135 H26 H7Z 51 H7Z H27 H27 H 0 1 N N N 0.397 23.187 15.400 -8.159 -1.176 -0.084 H27 H7Z 52 H7Z H28 H28 H 0 1 N N N 4.541 23.680 16.426 -4.661 -0.135 2.147 H28 H7Z 53 H7Z H29 H29 H 0 1 N N N 3.262 23.949 17.659 -4.682 -1.621 1.168 H29 H7Z 54 H7Z H30 H30 H 0 1 N N N 3.926 21.260 16.342 -4.838 1.228 0.083 H30 H7Z 55 # # 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 H7Z C24 C26 SING N N 1 H7Z C24 C23 SING N N 2 H7Z C26 C25 SING N N 3 H7Z C25 C22 SING N N 4 H7Z C23 C16 SING N N 5 H7Z C16 C22 SING N N 6 H7Z C16 N7 SING N N 7 H7Z C14 N7 SING N N 8 H7Z C14 C12 SING N N 9 H7Z N7 C13 SING N N 10 H7Z C13 C11 SING N N 11 H7Z C12 C9 SING N N 12 H7Z O10 C1 DOUB N N 13 H7Z C9 C11 SING N N 14 H7Z C9 N2 SING N N 15 H7Z N17 C8 SING N N 16 H7Z C1 N2 SING N N 17 H7Z C1 C3 SING N N 18 H7Z N2 C4 SING N N 19 H7Z C8 O15 DOUB N N 20 H7Z C8 C6 SING N N 21 H7Z C3 C6 DOUB Y N 22 H7Z C3 C5 SING Y N 23 H7Z C4 C5 SING N N 24 H7Z C4 C19 SING N N 25 H7Z C6 C20 SING Y N 26 H7Z C5 C18 DOUB Y N 27 H7Z C20 C21 DOUB Y N 28 H7Z C18 C21 SING Y N 29 H7Z C9 H1 SING N N 30 H7Z C11 H2 SING N N 31 H7Z C11 H3 SING N N 32 H7Z C12 H4 SING N N 33 H7Z C12 H5 SING N N 34 H7Z C13 H6 SING N N 35 H7Z C13 H7 SING N N 36 H7Z C14 H8 SING N N 37 H7Z C14 H9 SING N N 38 H7Z C4 H11 SING N N 39 H7Z N17 H12 SING N N 40 H7Z N17 H13 SING N N 41 H7Z C18 H14 SING N N 42 H7Z C19 H15 SING N N 43 H7Z C19 H16 SING N N 44 H7Z C19 H17 SING N N 45 H7Z C20 H18 SING N N 46 H7Z C21 H19 SING N N 47 H7Z C22 H20 SING N N 48 H7Z C22 H21 SING N N 49 H7Z C24 H22 SING N N 50 H7Z C24 H23 SING N N 51 H7Z C25 H24 SING N N 52 H7Z C25 H25 SING N N 53 H7Z C26 H26 SING N N 54 H7Z C26 H27 SING N N 55 H7Z C23 H28 SING N N 56 H7Z C23 H29 SING N N 57 H7Z C16 H30 SING N N 58 # # 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 H7Z InChI InChI 1.03 "InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m1/s1" H7Z InChIKey InChI 1.03 OYGLTKXMFGWXJT-CQSZACIVSA-N H7Z SMILES_CANONICAL CACTVS 3.385 "C[C@H]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O" H7Z SMILES CACTVS 3.385 "C[CH]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O" H7Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1c2cccc(c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N" H7Z SMILES "OpenEye OEToolkits" 2.0.6 "CC1c2cccc(c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N" # _pdbx_chem_comp_identifier.comp_id H7Z _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~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-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 H7Z "Create component" 2018-11-21 EBI H7Z "Initial release" 2019-05-01 RCSB ##