data_KXS # _chem_comp.id KXS _chem_comp.name "(1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H27 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-23 _chem_comp.pdbx_modified_date 2019-02-15 _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 289.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KXS _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 6NR2 _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 KXS C12 C1 C 0 1 Y N N 138.279 108.160 168.304 -2.369 -0.513 0.654 C12 KXS 1 KXS C14 C2 C 0 1 Y N N 138.388 110.122 166.939 -4.582 -0.095 -0.167 C14 KXS 2 KXS C15 C3 C 0 1 Y N N 137.010 110.239 167.005 -4.093 -0.040 -1.464 C15 KXS 3 KXS C16 C4 C 0 1 Y N N 136.269 109.315 167.720 -2.744 -0.214 -1.702 C16 KXS 4 KXS C18 C5 C 0 1 N N N 140.192 110.565 165.455 -6.345 0.008 1.426 C18 KXS 5 KXS C20 C6 C 0 1 N N N 138.676 103.641 171.250 2.430 2.418 -1.451 C20 KXS 6 KXS C01 C7 C 0 1 N N N 134.170 106.934 174.812 4.415 -3.130 0.210 C01 KXS 7 KXS C02 C8 C 0 1 N N R 134.494 105.982 173.648 3.888 -1.757 -0.213 C02 KXS 8 KXS C03 C9 C 0 1 N N N 135.589 105.034 174.136 4.643 -0.665 0.548 C03 KXS 9 KXS C04 C10 C 0 1 N N N 135.978 104.139 172.976 4.116 0.708 0.125 C04 KXS 10 KXS C05 C11 C 0 1 N N S 136.653 104.988 171.903 2.623 0.803 0.446 C05 KXS 11 KXS C06 C12 C 0 1 N N R 135.659 106.003 171.317 1.868 -0.290 -0.315 C06 KXS 12 KXS C07 C13 C 0 1 N N N 134.880 106.769 172.388 2.395 -1.663 0.108 C07 KXS 13 KXS C08 C14 C 0 1 N N N 136.445 107.056 170.526 0.398 -0.197 0.002 C08 KXS 14 KXS C11 C15 C 0 1 Y N N 136.904 108.275 168.376 -1.879 -0.458 -0.644 C11 KXS 15 KXS C13 C16 C 0 1 Y N N 139.020 109.083 167.597 -3.717 -0.332 0.891 C13 KXS 16 KXS C19 C17 C 0 1 N N N 137.287 104.088 170.815 2.096 2.175 0.023 C19 KXS 17 KXS C21 C18 C 0 1 N N N 136.437 102.882 170.428 2.753 3.260 0.880 C21 KXS 18 KXS N10 N1 N 0 1 N N N 136.149 107.290 169.130 -0.512 -0.647 -0.886 N10 KXS 19 KXS O09 O1 O 0 1 N N N 137.307 107.669 171.059 0.033 0.282 1.054 O09 KXS 20 KXS O17 O2 O 0 1 N N N 139.129 111.065 166.218 -5.910 0.078 0.066 O17 KXS 21 KXS H121 H1 H 0 0 N N N 138.776 107.342 168.804 -1.696 -0.702 1.478 H121 KXS 22 KXS H151 H2 H 0 0 N N N 136.513 111.053 166.498 -4.767 0.145 -2.288 H151 KXS 23 KXS H161 H3 H 0 0 N N N 135.194 109.405 167.766 -2.364 -0.171 -2.712 H161 KXS 24 KXS H182 H4 H 0 0 N N N 140.695 111.395 164.938 -7.423 0.162 1.471 H182 KXS 25 KXS H183 H5 H 0 0 N N N 140.910 110.056 166.115 -6.100 -0.972 1.836 H183 KXS 26 KXS H181 H6 H 0 0 N N N 139.806 109.851 164.713 -5.842 0.781 2.008 H181 KXS 27 KXS H201 H7 H 0 0 N N N 139.276 104.521 171.525 1.963 1.645 -2.061 H201 KXS 28 KXS H203 H8 H 0 0 N N N 138.590 102.970 172.117 2.055 3.396 -1.752 H203 KXS 29 KXS H202 H9 H 0 0 N N N 139.166 103.108 170.421 3.511 2.385 -1.588 H202 KXS 30 KXS H011 H10 H 0 0 N N N 133.897 106.347 175.701 4.265 -3.262 1.281 H011 KXS 31 KXS H012 H11 H 0 0 N N N 135.052 107.551 175.037 3.877 -3.908 -0.331 H012 KXS 32 KXS H013 H12 H 0 0 N N N 133.329 107.585 174.530 5.479 -3.197 -0.019 H013 KXS 33 KXS H021 H13 H 0 0 N N N 133.594 105.390 173.425 4.039 -1.624 -1.284 H021 KXS 34 KXS H031 H14 H 0 0 N N N 135.211 104.423 174.969 4.493 -0.797 1.619 H031 KXS 35 KXS H032 H15 H 0 0 N N N 136.462 105.612 174.472 5.707 -0.732 0.319 H032 KXS 36 KXS H041 H16 H 0 0 N N N 135.078 103.663 172.559 4.654 1.486 0.666 H041 KXS 37 KXS H042 H17 H 0 0 N N N 136.675 103.363 173.326 4.267 0.841 -0.947 H042 KXS 38 KXS H051 H18 H 0 0 N N N 137.466 105.553 172.382 2.473 0.670 1.517 H051 KXS 39 KXS H061 H19 H 0 0 N N N 134.956 105.486 170.647 2.019 -0.157 -1.386 H061 KXS 40 KXS H071 H20 H 0 0 N N N 135.497 107.623 172.703 1.857 -2.441 -0.433 H071 KXS 41 KXS H072 H21 H 0 0 N N N 133.952 107.138 171.927 2.245 -1.795 1.180 H072 KXS 42 KXS H131 H22 H 0 0 N N N 140.096 108.994 167.557 -4.098 -0.375 1.901 H131 KXS 43 KXS H191 H23 H 0 0 N N N 137.408 104.707 169.914 1.016 2.208 0.161 H191 KXS 44 KXS H213 H24 H 0 0 N N N 135.438 103.222 170.117 2.603 3.030 1.935 H213 KXS 45 KXS H212 H25 H 0 0 N N N 136.918 102.346 169.596 3.821 3.296 0.664 H212 KXS 46 KXS H211 H26 H 0 0 N N N 136.342 102.208 171.292 2.303 4.226 0.651 H211 KXS 47 KXS H101 H27 H 0 0 N N N 135.421 106.771 168.682 -0.220 -1.101 -1.691 H101 KXS 48 # 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 KXS C18 O17 SING N N 1 KXS O17 C14 SING N N 2 KXS C14 C15 DOUB Y N 3 KXS C14 C13 SING Y N 4 KXS C15 C16 SING Y N 5 KXS C13 C12 DOUB Y N 6 KXS C16 C11 DOUB Y N 7 KXS C12 C11 SING Y N 8 KXS C11 N10 SING N N 9 KXS N10 C08 SING N N 10 KXS C21 C19 SING N N 11 KXS C08 O09 DOUB N N 12 KXS C08 C06 SING N N 13 KXS C19 C20 SING N N 14 KXS C19 C05 SING N N 15 KXS C06 C05 SING N N 16 KXS C06 C07 SING N N 17 KXS C05 C04 SING N N 18 KXS C07 C02 SING N N 19 KXS C04 C03 SING N N 20 KXS C02 C03 SING N N 21 KXS C02 C01 SING N N 22 KXS C12 H121 SING N N 23 KXS C15 H151 SING N N 24 KXS C16 H161 SING N N 25 KXS C18 H182 SING N N 26 KXS C18 H183 SING N N 27 KXS C18 H181 SING N N 28 KXS C20 H201 SING N N 29 KXS C20 H203 SING N N 30 KXS C20 H202 SING N N 31 KXS C01 H011 SING N N 32 KXS C01 H012 SING N N 33 KXS C01 H013 SING N N 34 KXS C02 H021 SING N N 35 KXS C03 H031 SING N N 36 KXS C03 H032 SING N N 37 KXS C04 H041 SING N N 38 KXS C04 H042 SING N N 39 KXS C05 H051 SING N N 40 KXS C06 H061 SING N N 41 KXS C07 H071 SING N N 42 KXS C07 H072 SING N N 43 KXS C13 H131 SING N N 44 KXS C19 H191 SING N N 45 KXS C21 H213 SING N N 46 KXS C21 H212 SING N N 47 KXS C21 H211 SING N N 48 KXS N10 H101 SING N N 49 # 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 KXS SMILES ACDLabs 12.01 "c1c(ccc(c1)OC)NC(C2C(CCC(C)C2)C(C)C)=O" KXS InChI InChI 1.03 "InChI=1S/C18H27NO2/c1-12(2)16-10-5-13(3)11-17(16)18(20)19-14-6-8-15(21-4)9-7-14/h6-9,12-13,16-17H,5,10-11H2,1-4H3,(H,19,20)/t13-,16+,17-/m1/s1" KXS InChIKey InChI 1.03 HNSGVPAAXJJOPQ-XOKHGSTOSA-N KXS SMILES_CANONICAL CACTVS 3.385 "COc1ccc(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1" KXS SMILES CACTVS 3.385 "COc1ccc(NC(=O)[CH]2C[CH](C)CC[CH]2C(C)C)cc1" KXS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CC[C@H]([C@@H](C1)C(=O)Nc2ccc(cc2)OC)C(C)C" KXS SMILES "OpenEye OEToolkits" 2.0.7 "CC1CCC(C(C1)C(=O)Nc2ccc(cc2)OC)C(C)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 KXS "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide" KXS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(1~{R},2~{S},5~{R})-~{N}-(4-methoxyphenyl)-5-methyl-2-propan-2-yl-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 KXS "Create component" 2019-01-23 RCSB KXS "Initial release" 2019-02-20 RCSB #