data_NOQ # _chem_comp.id NOQ _chem_comp.name "(1R,2R)-N-(2-AMINOETHYL)-2-{[(4-METHOXYPHENYL)SULFONYL]METHYL}CYCLOHEXANECARBOXAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H26 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 354.464 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NOQ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2F7D _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 NOQ C2 C2 C 0 1 Y N N -4.320 24.072 6.594 -3.859 -1.685 0.953 C2 NOQ 1 NOQ C3 C3 C 0 1 Y N N -4.256 25.314 7.247 -4.668 -1.479 -0.155 C3 NOQ 2 NOQ C4 C4 C 0 1 Y N N -3.379 26.308 6.775 -4.432 -0.399 -0.992 C4 NOQ 3 NOQ C5 C5 C 0 1 Y N N -2.579 26.064 5.675 -3.400 0.476 -0.714 C5 NOQ 4 NOQ C6 C6 C 0 1 Y N N -3.518 23.824 5.491 -2.824 -0.810 1.223 C6 NOQ 5 NOQ C7 C7 C 0 1 Y N N -2.649 24.821 5.029 -2.595 0.269 0.390 C7 NOQ 6 NOQ O1 O1 O 0 1 N N N -5.091 25.579 8.218 -5.687 -2.338 -0.422 O1 NOQ 7 NOQ C11 C11 C 0 1 N N N 1.634 19.607 5.867 4.025 -2.598 0.218 C11 NOQ 8 NOQ N10 N10 N 0 1 N N N 1.819 20.948 5.313 3.811 -1.285 -0.394 N10 NOQ 9 NOQ C18 C18 C 0 1 N N N 1.370 22.063 5.883 2.796 -0.503 0.024 C18 NOQ 10 NOQ O19 O19 O 0 1 N N N 0.583 22.063 6.826 2.059 -0.888 0.908 O19 NOQ 11 NOQ C12 C12 C 0 1 N N R 1.915 23.396 5.262 2.576 0.848 -0.606 C12 NOQ 12 NOQ C16 C16 C 0 1 N N N 2.843 24.086 6.293 3.820 1.715 -0.399 C16 NOQ 13 NOQ C17 C17 C 0 1 N N N 3.340 25.416 5.786 3.596 3.087 -1.039 C17 NOQ 14 NOQ C15 C15 C 0 1 N N N 2.210 26.343 5.398 2.389 3.763 -0.387 C15 NOQ 15 NOQ C14 C14 C 0 1 N N N 1.240 25.687 4.449 1.145 2.896 -0.593 C14 NOQ 16 NOQ C13 C13 C 0 1 N N R 0.708 24.319 4.963 1.369 1.524 0.046 C13 NOQ 17 NOQ C30 C30 C 0 1 N N N -0.189 23.707 3.860 0.125 0.657 -0.160 C30 NOQ 18 NOQ S8 S8 S 0 1 N N N -1.758 24.571 3.536 -1.274 1.383 0.737 S8 NOQ 19 NOQ O9 O9 O 0 1 N N N -2.614 23.675 2.550 -1.714 2.591 0.133 O9 NOQ 20 NOQ O41 O41 O 0 1 N N N -1.449 25.975 2.866 -1.117 1.256 2.144 O41 NOQ 21 NOQ C44 C44 C 0 1 N N N -5.197 26.692 8.901 -6.325 -1.865 -1.610 C44 NOQ 22 NOQ C20 C20 C 0 1 N N N 2.830 19.140 6.654 5.233 -3.275 -0.434 C20 NOQ 23 NOQ N21 N21 N 0 1 N N N 3.060 17.893 6.772 5.447 -4.592 0.180 N21 NOQ 24 NOQ H2 H2 H 0 1 N N N -4.995 23.309 6.952 -4.038 -2.528 1.605 H2 NOQ 25 NOQ H4 H4 H 0 1 N N N -3.331 27.265 7.274 -5.061 -0.237 -1.855 H4 NOQ 26 NOQ H5 H5 H 0 1 N N N -1.904 26.826 5.315 -3.219 1.321 -1.363 H5 NOQ 27 NOQ H6 H6 H 0 1 N N N -3.563 22.868 4.991 -2.194 -0.970 2.086 H6 NOQ 28 NOQ H111 1H11 H 0 0 N N N 0.773 19.641 6.551 4.210 -2.476 1.285 H111 NOQ 29 NOQ H112 2H11 H 0 0 N N N 1.468 18.906 5.036 3.139 -3.216 0.071 H112 NOQ 30 NOQ HN10 HN10 H 0 0 N N N 2.316 21.032 4.449 4.400 -0.978 -1.101 HN10 NOQ 31 NOQ H12 H12 H 0 1 N N N 2.477 23.192 4.338 2.392 0.725 -1.673 H12 NOQ 32 NOQ H161 1H16 H 0 0 N N N 3.712 23.435 6.466 4.680 1.233 -0.864 H161 NOQ 33 NOQ H162 2H16 H 0 0 N N N 2.280 24.249 7.223 4.004 1.838 0.668 H162 NOQ 34 NOQ H171 1H17 H 0 0 N N N 3.947 25.229 4.888 3.412 2.965 -2.106 H171 NOQ 35 NOQ H172 2H17 H 0 0 N N N 3.928 25.896 6.582 4.482 3.705 -0.892 H172 NOQ 36 NOQ H151 1H15 H 0 0 N N N 2.645 27.216 4.890 2.230 4.741 -0.842 H151 NOQ 37 NOQ H152 2H15 H 0 0 N N N 1.667 26.635 6.309 2.573 3.886 0.680 H152 NOQ 38 NOQ H141 1H14 H 0 0 N N N 1.778 25.498 3.508 0.961 2.774 -1.661 H141 NOQ 39 NOQ H142 2H14 H 0 0 N N N 0.381 26.361 4.314 0.285 3.378 -0.129 H142 NOQ 40 NOQ H13 H13 H 0 1 N N N 0.120 24.440 5.885 1.553 1.647 1.114 H13 NOQ 41 NOQ H301 1H30 H 0 0 N N N -0.467 22.705 4.220 0.317 -0.348 0.216 H301 NOQ 42 NOQ H302 2H30 H 0 0 N N N 0.390 23.716 2.924 -0.111 0.608 -1.223 H302 NOQ 43 NOQ H441 1H44 H 0 0 N N N -6.122 27.212 8.612 -5.605 -1.851 -2.428 H441 NOQ 44 NOQ H442 2H44 H 0 0 N N N -4.331 27.337 8.688 -7.153 -2.526 -1.866 H442 NOQ 45 NOQ H443 3H44 H 0 0 N N N -5.227 26.462 9.976 -6.703 -0.857 -1.442 H443 NOQ 46 NOQ H201 1H20 H 0 0 N N N 2.611 19.465 7.682 5.048 -3.397 -1.501 H201 NOQ 47 NOQ H202 2H20 H 0 0 N N N 3.712 19.569 6.155 6.118 -2.657 -0.287 H202 NOQ 48 NOQ H211 1H21 H 0 0 N N N 3.923 17.758 7.258 4.651 -5.161 -0.068 H211 NOQ 49 NOQ H212 2H21 H 0 0 N N N 3.120 17.477 5.864 6.248 -4.999 -0.279 H212 NOQ 50 # 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 NOQ C2 C3 DOUB Y N 1 NOQ C2 C6 SING Y N 2 NOQ C2 H2 SING N N 3 NOQ C3 C4 SING Y N 4 NOQ C3 O1 SING N N 5 NOQ C4 C5 DOUB Y N 6 NOQ C4 H4 SING N N 7 NOQ C5 C7 SING Y N 8 NOQ C5 H5 SING N N 9 NOQ C6 C7 DOUB Y N 10 NOQ C6 H6 SING N N 11 NOQ C7 S8 SING N N 12 NOQ O1 C44 SING N N 13 NOQ C11 N10 SING N N 14 NOQ C11 C20 SING N N 15 NOQ C11 H111 SING N N 16 NOQ C11 H112 SING N N 17 NOQ N10 C18 SING N N 18 NOQ N10 HN10 SING N N 19 NOQ C18 O19 DOUB N N 20 NOQ C18 C12 SING N N 21 NOQ C12 C16 SING N N 22 NOQ C12 C13 SING N N 23 NOQ C12 H12 SING N N 24 NOQ C16 C17 SING N N 25 NOQ C16 H161 SING N N 26 NOQ C16 H162 SING N N 27 NOQ C17 C15 SING N N 28 NOQ C17 H171 SING N N 29 NOQ C17 H172 SING N N 30 NOQ C15 C14 SING N N 31 NOQ C15 H151 SING N N 32 NOQ C15 H152 SING N N 33 NOQ C14 C13 SING N N 34 NOQ C14 H141 SING N N 35 NOQ C14 H142 SING N N 36 NOQ C13 C30 SING N N 37 NOQ C13 H13 SING N N 38 NOQ C30 S8 SING N N 39 NOQ C30 H301 SING N N 40 NOQ C30 H302 SING N N 41 NOQ S8 O9 DOUB N N 42 NOQ S8 O41 DOUB N N 43 NOQ C44 H441 SING N N 44 NOQ C44 H442 SING N N 45 NOQ C44 H443 SING N N 46 NOQ C20 N21 SING N N 47 NOQ C20 H201 SING N N 48 NOQ C20 H202 SING N N 49 NOQ N21 H211 SING N N 50 NOQ N21 H212 SING N N 51 # 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 NOQ SMILES ACDLabs 10.04 "O=S(=O)(c1ccc(OC)cc1)CC2C(C(=O)NCCN)CCCC2" NOQ SMILES_CANONICAL CACTVS 3.341 "COc1ccc(cc1)[S](=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCCN" NOQ SMILES CACTVS 3.341 "COc1ccc(cc1)[S](=O)(=O)C[CH]2CCCC[CH]2C(=O)NCCN" NOQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCCN" NOQ SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc(cc1)S(=O)(=O)CC2CCCCC2C(=O)NCCN" NOQ InChI InChI 1.03 "InChI=1S/C17H26N2O4S/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,10-12,18H2,1H3,(H,19,20)/t13-,16+/m0/s1" NOQ InChIKey InChI 1.03 QTGNVZPFJQOWFL-XJKSGUPXSA-N # 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 NOQ "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2R)-N-(2-aminoethyl)-2-{[(4-methoxyphenyl)sulfonyl]methyl}cyclohexanecarboxamide" NOQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2R)-N-(2-aminoethyl)-2-[(4-methoxyphenyl)sulfonylmethyl]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 NOQ "Create component" 2005-12-22 RCSB NOQ "Modify descriptor" 2011-06-04 RCSB #