data_5C3 # _chem_comp.id 5C3 _chem_comp.name "4-(aminomethyl)-N-(benzenesulfonyl)cyclohexanecarboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 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 2013-06-25 _chem_comp.pdbx_modified_date 2014-07-10 _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 296.385 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5C3 _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 4BV5 _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 5C3 C01 C01 C 0 1 Y N N -2.966 21.402 16.666 4.531 1.220 1.476 C01 5C3 1 5C3 C02 C02 C 0 1 Y N N -3.152 21.555 15.304 3.737 0.110 1.258 C02 5C3 2 5C3 C03 C03 C 0 1 Y N N -4.391 21.286 14.780 3.038 -0.018 0.071 C03 5C3 3 5C3 C04 C04 C 0 1 Y N N -5.438 20.882 15.584 3.134 0.965 -0.896 C04 5C3 4 5C3 C05 C05 C 0 1 Y N N -5.255 20.726 16.948 3.927 2.076 -0.677 C05 5C3 5 5C3 C06 C06 C 0 1 Y N N -4.009 20.992 17.481 4.627 2.203 0.508 C06 5C3 6 5C3 O08 O08 O 0 1 N N N -4.480 18.491 12.899 0.243 0.510 -1.171 O08 5C3 7 5C3 N09 N09 N 0 1 N N N -0.326 16.931 6.892 -6.768 -0.369 0.187 N09 5C3 8 5C3 C10 C10 C 0 1 N N N -0.134 16.659 8.316 -5.880 0.783 0.396 C10 5C3 9 5C3 S11 S11 S 0 1 N N N -4.661 21.481 13.034 2.027 -1.433 -0.208 S11 5C3 10 5C3 NP2 NP2 N 0 1 N N N -3.520 20.457 12.271 0.513 -1.074 0.359 NP2 5C3 11 5C3 O13 O13 O 0 1 N N N -4.171 22.812 12.724 1.906 -1.569 -1.617 O13 5C3 12 5C3 O14 O14 O 0 1 N N N -6.035 21.098 12.796 2.536 -2.461 0.631 O14 5C3 13 5C3 C15 C15 C 0 1 N N N -1.424 16.946 9.098 -4.482 0.450 -0.128 C15 5C3 14 5C3 C16 C16 C 0 1 N N N -1.249 16.587 10.570 -3.591 1.690 -0.024 C16 5C3 15 5C3 C17 C17 C 0 1 N N N -2.463 16.948 11.421 -2.192 1.358 -0.548 C17 5C3 16 5C3 C18 C18 C 0 1 N N N -2.700 18.429 11.228 -1.590 0.226 0.288 C18 5C3 17 5C3 C19 C19 C 0 1 N N N -3.082 18.631 9.774 -2.481 -1.013 0.185 C19 5C3 18 5C3 C11 C11 C 0 1 N N N -3.664 19.057 12.200 -0.213 -0.101 -0.228 C11 5C3 19 5C3 C20 C20 C 0 1 N N N -1.807 18.396 8.996 -3.880 -0.681 0.708 C20 5C3 20 5C3 H01 H01 H 0 1 N N N -1.997 21.604 17.099 5.073 1.322 2.405 H01 5C3 21 5C3 H02 H02 H 0 1 N N N -2.341 21.879 14.668 3.662 -0.658 2.013 H02 5C3 22 5C3 H06 H06 H 0 1 N N N -3.846 20.879 18.543 5.247 3.070 0.679 H06 5C3 23 5C3 H04 H04 H 0 1 N N N -6.406 20.686 15.147 2.589 0.865 -1.823 H04 5C3 24 5C3 H05 H05 H 0 1 N N N -6.069 20.403 17.581 4.003 2.843 -1.434 H05 5C3 25 5C3 H091 H091 H 0 0 N N N 0.522 16.739 6.398 -7.699 -0.174 0.525 H091 5C3 26 5C3 H092 H092 H 0 0 N N N -1.057 16.348 6.537 -6.785 -0.641 -0.785 H092 5C3 27 5C3 H101 H101 H 0 0 N N N 0.142 15.602 8.449 -6.273 1.646 -0.141 H101 5C3 28 5C3 H102 H102 H 0 0 N N N 0.673 17.300 8.701 -5.825 1.011 1.460 H102 5C3 29 5C3 H15 H15 H 0 1 N N N -2.233 16.331 8.678 -4.549 0.137 -1.169 H15 5C3 30 5C3 HP2 HP2 H 0 1 N N N -2.711 20.873 11.855 0.149 -1.563 1.113 HP2 5C3 31 5C3 H161 H161 H 0 0 N N N -1.076 15.504 10.648 -4.019 2.496 -0.620 H161 5C3 32 5C3 H162 H162 H 0 0 N N N -0.374 17.127 10.961 -3.524 2.004 1.017 H162 5C3 33 5C3 H201 H201 H 0 0 N N N -1.002 19.019 9.413 -3.813 -0.367 1.750 H201 5C3 34 5C3 H202 H202 H 0 0 N N N -1.966 18.661 7.940 -4.515 -1.564 0.635 H202 5C3 35 5C3 H171 H171 H 0 0 N N N -3.342 16.376 11.090 -2.259 1.044 -1.590 H171 5C3 36 5C3 H172 H172 H 0 0 N N N -2.262 16.731 12.480 -1.557 2.241 -0.475 H172 5C3 37 5C3 H18 H18 H 0 1 N N N -1.730 18.928 11.373 -1.523 0.540 1.329 H18 5C3 38 5C3 H191 H191 H 0 0 N N N -3.856 17.909 9.474 -2.548 -1.327 -0.857 H191 5C3 39 5C3 H192 H192 H 0 0 N N N -3.451 19.654 9.610 -2.053 -1.820 0.780 H192 5C3 40 # 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 5C3 C01 C02 SING Y N 1 5C3 C01 C06 DOUB Y N 2 5C3 C02 C03 DOUB Y N 3 5C3 C03 C04 SING Y N 4 5C3 C03 S11 SING N N 5 5C3 C04 C05 DOUB Y N 6 5C3 C05 C06 SING Y N 7 5C3 O08 C11 DOUB N N 8 5C3 N09 C10 SING N N 9 5C3 C10 C15 SING N N 10 5C3 S11 NP2 SING N N 11 5C3 S11 O13 DOUB N N 12 5C3 S11 O14 DOUB N N 13 5C3 NP2 C11 SING N N 14 5C3 C15 C16 SING N N 15 5C3 C15 C20 SING N N 16 5C3 C16 C17 SING N N 17 5C3 C17 C18 SING N N 18 5C3 C18 C19 SING N N 19 5C3 C18 C11 SING N N 20 5C3 C19 C20 SING N N 21 5C3 C01 H01 SING N N 22 5C3 C02 H02 SING N N 23 5C3 C06 H06 SING N N 24 5C3 C04 H04 SING N N 25 5C3 C05 H05 SING N N 26 5C3 N09 H091 SING N N 27 5C3 N09 H092 SING N N 28 5C3 C10 H101 SING N N 29 5C3 C10 H102 SING N N 30 5C3 C15 H15 SING N N 31 5C3 NP2 HP2 SING N N 32 5C3 C16 H161 SING N N 33 5C3 C16 H162 SING N N 34 5C3 C20 H201 SING N N 35 5C3 C20 H202 SING N N 36 5C3 C17 H171 SING N N 37 5C3 C17 H172 SING N N 38 5C3 C18 H18 SING N N 39 5C3 C19 H191 SING N N 40 5C3 C19 H192 SING N N 41 # 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 5C3 SMILES ACDLabs 12.01 "O=S(=O)(c1ccccc1)NC(=O)C2CCC(CN)CC2" 5C3 InChI InChI 1.03 "InChI=1S/C14H20N2O3S/c15-10-11-6-8-12(9-7-11)14(17)16-20(18,19)13-4-2-1-3-5-13/h1-5,11-12H,6-10,15H2,(H,16,17)/t11-,12-" 5C3 InChIKey InChI 1.03 BCEUUNKKXUMFST-HAQNSBGRSA-N 5C3 SMILES_CANONICAL CACTVS 3.385 "NC[C@H]1CC[C@@H](CC1)C(=O)N[S](=O)(=O)c2ccccc2" 5C3 SMILES CACTVS 3.385 "NC[CH]1CC[CH](CC1)C(=O)N[S](=O)(=O)c2ccccc2" 5C3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)NC(=O)C2CCC(CC2)CN" 5C3 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)S(=O)(=O)NC(=O)C2CCC(CC2)CN" # 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 5C3 "SYSTEMATIC NAME" ACDLabs 12.01 "trans-4-(aminomethyl)-N-(phenylsulfonyl)cyclohexanecarboxamide" 5C3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(aminomethyl)-N-(phenylsulfonyl)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 5C3 "Create component" 2013-06-25 EBI 5C3 "Initial release" 2014-07-08 RCSB 5C3 "Other modification" 2014-07-10 EBI #