data_I23 # _chem_comp.id I23 _chem_comp.name "N-cycloheptyl-1-[(2,4,6-trimethylphenyl)sulfonyl]piperidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H34 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-12 _chem_comp.pdbx_modified_date 2012-12-21 _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 406.582 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I23 _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 4HAI _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 I23 O28 O28 O 0 1 N N N 16.889 10.712 17.210 3.207 1.607 0.456 O28 I23 1 I23 C9 C9 C 0 1 N N N 16.100 10.750 16.292 2.829 0.567 -0.040 C9 I23 2 I23 N8 N8 N 0 1 N N N 14.802 11.098 16.482 3.712 -0.418 -0.297 N8 I23 3 I23 C7 C7 C 0 1 N N N 14.086 11.379 17.756 5.130 -0.232 0.022 C7 I23 4 I23 C6 C6 C 0 1 N N N 14.869 12.096 18.860 5.799 0.562 -1.119 C6 I23 5 I23 C5 C5 C 0 1 N N N 13.940 12.971 19.711 7.062 1.185 -0.591 C5 I23 6 I23 C4 C4 C 0 1 N N N 13.174 12.242 20.821 8.305 0.313 -0.855 C4 I23 7 I23 C3 C3 C 0 1 N N N 12.199 11.225 20.258 8.046 -1.186 -0.607 C3 I23 8 I23 C2 C2 C 0 1 N N N 12.978 10.006 19.766 7.227 -1.432 0.631 C2 I23 9 I23 C1 C1 C 0 1 N N N 13.483 10.069 18.305 5.743 -1.536 0.224 C1 I23 10 I23 C10 C10 C 0 1 N N N 16.649 10.315 14.927 1.369 0.373 -0.362 C10 I23 11 I23 C27 C27 C 0 1 N N N 17.706 11.258 14.365 0.590 1.632 0.025 C27 I23 12 I23 C26 C26 C 0 1 N N N 18.531 10.585 13.263 -0.887 1.445 -0.336 C26 I23 13 I23 N13 N13 N 0 1 N N N 17.713 9.679 12.440 -1.376 0.213 0.299 N13 I23 14 I23 C12 C12 C 0 1 N N N 16.236 9.763 12.436 -0.646 -1.040 0.066 C12 I23 15 I23 C11 C11 C 0 1 N N N 15.627 10.159 13.795 0.829 -0.824 0.423 C11 I23 16 I23 S14 S14 S 0 1 N N N 18.484 8.653 11.557 -2.725 0.238 1.259 S14 I23 17 I23 O15 O15 O 0 1 N N N 19.506 9.380 10.851 -2.622 -0.883 2.125 O15 I23 18 I23 O25 O25 O 0 1 N N N 19.154 7.719 12.431 -2.860 1.573 1.728 O25 I23 19 I23 C16 C16 C 0 1 Y N N 17.628 7.847 10.430 -4.113 -0.065 0.216 C16 I23 20 I23 C23 C23 C 0 1 Y N N 17.495 6.343 10.403 -4.543 -1.360 -0.003 C23 I23 21 I23 C24 C24 C 0 1 N N N 18.129 5.435 11.429 -3.826 -2.513 0.651 C24 I23 22 I23 C22 C22 C 0 1 Y N N 16.745 5.733 9.396 -5.632 -1.598 -0.820 C22 I23 23 I23 C20 C20 C 0 1 Y N N 16.115 6.473 8.391 -6.290 -0.541 -1.420 C20 I23 24 I23 C21 C21 C 0 1 N N N 15.319 5.760 7.324 -7.477 -0.800 -2.312 C21 I23 25 I23 C19 C19 C 0 1 Y N N 16.209 7.866 8.354 -5.860 0.755 -1.201 C19 I23 26 I23 C17 C17 C 0 1 Y N N 16.933 8.577 9.315 -4.775 0.993 -0.379 C17 I23 27 I23 C18 C18 C 0 1 N N N 16.981 10.080 9.196 -4.306 2.405 -0.140 C18 I23 28 I23 H1 H1 H 0 1 N N N 14.251 11.176 15.651 3.409 -1.250 -0.693 H1 I23 29 I23 H2 H2 H 0 1 N N N 13.235 12.029 17.507 5.211 0.343 0.945 H2 I23 30 I23 H3 H3 H 0 1 N N N 15.349 11.346 19.506 6.039 -0.112 -1.942 H3 I23 31 I23 H4 H4 H 0 1 N N N 15.640 12.731 18.400 5.123 1.343 -1.467 H4 I23 32 I23 H5 H5 H 0 1 N N N 14.551 13.756 20.181 7.204 2.155 -1.069 H5 I23 33 I23 H6 H6 H 0 1 N N N 13.202 13.434 19.039 6.959 1.336 0.484 H6 I23 34 I23 H7 H7 H 0 1 N N N 13.895 11.723 21.470 8.616 0.450 -1.890 H7 I23 35 I23 H8 H8 H 0 1 N N N 12.615 12.982 21.413 9.111 0.642 -0.199 H8 I23 36 I23 H9 H9 H 0 1 N N N 11.645 11.671 19.419 7.519 -1.599 -1.467 H9 I23 37 I23 H10 H10 H 0 1 N N N 11.492 10.918 21.043 9.003 -1.696 -0.502 H10 I23 38 I23 H11 H11 H 0 1 N N N 12.322 9.128 19.858 7.544 -2.363 1.100 H11 I23 39 I23 H12 H12 H 0 1 N N N 13.854 9.880 20.420 7.361 -0.606 1.329 H12 I23 40 I23 H13 H13 H 0 1 N N N 12.627 9.819 17.661 5.199 -2.065 1.006 H13 I23 41 I23 H14 H14 H 0 1 N N N 14.258 9.295 18.202 5.670 -2.108 -0.702 H14 I23 42 I23 H15 H15 H 0 1 N N N 17.128 9.335 15.068 1.255 0.189 -1.430 H15 I23 43 I23 H16 H16 H 0 1 N N N 18.380 11.565 15.179 0.684 1.803 1.097 H16 I23 44 I23 H17 H17 H 0 1 N N N 17.208 12.145 13.947 0.992 2.489 -0.516 H17 I23 45 I23 H18 H18 H 0 1 N N N 19.342 10.007 13.729 -1.462 2.296 0.026 H18 I23 46 I23 H19 H19 H 0 1 N N N 18.961 11.363 12.615 -0.991 1.367 -1.418 H19 I23 47 I23 H20 H20 H 0 1 N N N 15.934 10.513 11.690 -1.062 -1.827 0.694 H20 I23 48 I23 H21 H21 H 0 1 N N N 15.834 8.780 12.150 -0.730 -1.323 -0.983 H21 I23 49 I23 H22 H22 H 0 1 N N N 15.103 11.118 13.670 1.399 -1.716 0.164 H22 I23 50 I23 H23 H23 H 0 1 N N N 14.905 9.382 14.088 0.920 -0.631 1.492 H23 I23 51 I23 H24 H24 H 0 1 N N N 19.135 5.145 11.091 -4.278 -2.720 1.620 H24 I23 52 I23 H25 H25 H 0 1 N N N 18.204 5.964 12.390 -3.904 -3.397 0.017 H25 I23 53 I23 H26 H26 H 0 1 N N N 17.510 4.534 11.553 -2.775 -2.257 0.788 H26 I23 54 I23 H27 H27 H 0 1 N N N 16.649 4.657 9.393 -5.969 -2.610 -0.991 H27 I23 55 I23 H28 H28 H 0 1 N N N 15.977 5.514 6.478 -8.389 -0.791 -1.715 H28 I23 56 I23 H29 H29 H 0 1 N N N 14.895 4.834 7.740 -7.535 -0.024 -3.075 H29 I23 57 I23 H30 H30 H 0 1 N N N 14.504 6.413 6.977 -7.366 -1.773 -2.791 H30 I23 58 I23 H31 H31 H 0 1 N N N 15.710 8.407 7.564 -6.374 1.581 -1.670 H31 I23 59 I23 H32 H32 H 0 1 N N N 16.139 10.519 9.751 -4.822 2.818 0.726 H32 I23 60 I23 H33 H33 H 0 1 N N N 17.929 10.451 9.613 -3.231 2.405 0.043 H33 I23 61 I23 H34 H34 H 0 1 N N N 16.910 10.366 8.136 -4.524 3.014 -1.018 H34 I23 62 # 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 I23 C21 C20 SING N N 1 I23 C19 C20 DOUB Y N 2 I23 C19 C17 SING Y N 3 I23 C20 C22 SING Y N 4 I23 C18 C17 SING N N 5 I23 C17 C16 DOUB Y N 6 I23 C22 C23 DOUB Y N 7 I23 C23 C16 SING Y N 8 I23 C23 C24 SING N N 9 I23 C16 S14 SING N N 10 I23 O15 S14 DOUB N N 11 I23 S14 O25 DOUB N N 12 I23 S14 N13 SING N N 13 I23 C12 N13 SING N N 14 I23 C12 C11 SING N N 15 I23 N13 C26 SING N N 16 I23 C26 C27 SING N N 17 I23 C11 C10 SING N N 18 I23 C27 C10 SING N N 19 I23 C10 C9 SING N N 20 I23 C9 N8 SING N N 21 I23 C9 O28 DOUB N N 22 I23 N8 C7 SING N N 23 I23 C7 C1 SING N N 24 I23 C7 C6 SING N N 25 I23 C1 C2 SING N N 26 I23 C6 C5 SING N N 27 I23 C5 C4 SING N N 28 I23 C2 C3 SING N N 29 I23 C3 C4 SING N N 30 I23 N8 H1 SING N N 31 I23 C7 H2 SING N N 32 I23 C6 H3 SING N N 33 I23 C6 H4 SING N N 34 I23 C5 H5 SING N N 35 I23 C5 H6 SING N N 36 I23 C4 H7 SING N N 37 I23 C4 H8 SING N N 38 I23 C3 H9 SING N N 39 I23 C3 H10 SING N N 40 I23 C2 H11 SING N N 41 I23 C2 H12 SING N N 42 I23 C1 H13 SING N N 43 I23 C1 H14 SING N N 44 I23 C10 H15 SING N N 45 I23 C27 H16 SING N N 46 I23 C27 H17 SING N N 47 I23 C26 H18 SING N N 48 I23 C26 H19 SING N N 49 I23 C12 H20 SING N N 50 I23 C12 H21 SING N N 51 I23 C11 H22 SING N N 52 I23 C11 H23 SING N N 53 I23 C24 H24 SING N N 54 I23 C24 H25 SING N N 55 I23 C24 H26 SING N N 56 I23 C22 H27 SING N N 57 I23 C21 H28 SING N N 58 I23 C21 H29 SING N N 59 I23 C21 H30 SING N N 60 I23 C19 H31 SING N N 61 I23 C18 H32 SING N N 62 I23 C18 H33 SING N N 63 I23 C18 H34 SING N N 64 # 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 I23 SMILES ACDLabs 12.01 "O=S(=O)(c1c(cc(cc1C)C)C)N3CCC(C(=O)NC2CCCCCC2)CC3" I23 InChI InChI 1.03 "InChI=1S/C22H34N2O3S/c1-16-14-17(2)21(18(3)15-16)28(26,27)24-12-10-19(11-13-24)22(25)23-20-8-6-4-5-7-9-20/h14-15,19-20H,4-13H2,1-3H3,(H,23,25)" I23 InChIKey InChI 1.03 GTZJATJFRQCZIY-UHFFFAOYSA-N I23 SMILES_CANONICAL CACTVS 3.370 "Cc1cc(C)c(c(C)c1)[S](=O)(=O)N2CCC(CC2)C(=O)NC3CCCCCC3" I23 SMILES CACTVS 3.370 "Cc1cc(C)c(c(C)c1)[S](=O)(=O)N2CCC(CC2)C(=O)NC3CCCCCC3" I23 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c(c1)C)S(=O)(=O)N2CCC(CC2)C(=O)NC3CCCCCC3)C" I23 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(c(c(c1)C)S(=O)(=O)N2CCC(CC2)C(=O)NC3CCCCCC3)C" # 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 I23 "SYSTEMATIC NAME" ACDLabs 12.01 "N-cycloheptyl-1-[(2,4,6-trimethylphenyl)sulfonyl]piperidine-4-carboxamide" I23 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-cycloheptyl-1-(2,4,6-trimethylphenyl)sulfonyl-piperidine-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 I23 "Create component" 2012-10-12 RCSB I23 "Initial release" 2012-12-21 RCSB #