data_CXS # _chem_comp.id CXS _chem_comp.name "3-CYCLOHEXYL-1-PROPYLSULFONIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H19 N O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 221.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CXS _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 1RZL _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 CXS S S S 0 1 N N N 20.991 22.717 30.409 -0.005 0.058 3.729 S CXS 1 CXS O1 O1 O 0 1 N N N 20.409 21.414 30.477 -1.385 -0.020 4.060 O1 CXS 2 CXS O2 O2 O 0 1 N N N 21.193 23.093 31.766 0.758 1.234 3.954 O2 CXS 3 CXS O3 O3 O 0 1 N N N 20.043 23.600 29.720 0.627 -0.943 4.685 O3 CXS 4 CXS C1 C1 C 0 1 N N N 22.516 22.455 29.467 0.333 -0.656 2.097 C1 CXS 5 CXS C2 C2 C 0 1 N N N 23.532 21.647 30.244 -0.251 0.250 1.012 C2 CXS 6 CXS C3 C3 C 0 1 N N N 24.612 22.532 30.805 0.034 -0.352 -0.364 C3 CXS 7 CXS N N N 0 1 N N N 25.771 21.750 31.226 -0.526 0.517 -1.406 N CXS 8 CXS C4 C4 C 0 1 N N N 27.140 22.257 31.148 -0.219 -0.114 -2.695 C4 CXS 9 CXS C5 C5 C 0 1 N N N 28.157 21.290 31.753 -1.311 0.235 -3.709 C5 CXS 10 CXS C6 C6 C 0 1 N N N 29.593 21.902 31.553 -0.990 -0.423 -5.052 C6 CXS 11 CXS C7 C7 C 0 1 N N N 29.759 23.275 32.302 0.359 0.085 -5.560 C7 CXS 12 CXS C8 C8 C 0 1 N N N 28.734 24.223 31.749 1.451 -0.265 -4.547 C8 CXS 13 CXS C9 C9 C 0 1 N N N 27.276 23.639 31.875 1.130 0.393 -3.204 C9 CXS 14 CXS HO3 HO3 H 0 1 N N N 20.430 24.466 29.674 0.476 -0.610 5.580 HO3 CXS 15 CXS H11 1H1 H 0 1 N N N 22.304 21.991 28.475 1.410 -0.745 1.955 H11 CXS 16 CXS H12 2H1 H 0 1 N N N 22.948 23.422 29.120 -0.124 -1.643 2.031 H12 CXS 17 CXS H21 1H2 H 0 1 N N N 23.047 21.034 31.040 -1.328 0.338 1.154 H21 CXS 18 CXS H22 2H2 H 0 1 N N N 23.956 20.820 29.628 0.206 1.237 1.078 H22 CXS 19 CXS H31 1H3 H 0 1 N N N 24.898 23.334 30.086 1.111 -0.441 -0.506 H31 CXS 20 CXS H32 2H3 H 0 1 N N N 24.227 23.172 31.632 -0.423 -1.339 -0.430 H32 CXS 21 CXS HN HN H 0 1 N N N 25.743 20.864 30.720 -1.529 0.487 -1.300 HN CXS 22 CXS H4 H4 H 0 1 N N N 27.359 22.373 30.061 -0.175 -1.196 -2.568 H4 CXS 23 CXS H51 1H5 H 0 1 N N N 27.937 21.045 32.818 -2.273 -0.126 -3.346 H51 CXS 24 CXS H52 2H5 H 0 1 N N N 28.067 20.257 31.340 -1.354 1.317 -3.836 H52 CXS 25 CXS H61 1H6 H 0 1 N N N 30.386 21.178 31.854 -0.947 -1.504 -4.924 H61 CXS 26 CXS H62 2H6 H 0 1 N N N 29.844 21.998 30.471 -1.768 -0.173 -5.773 H62 CXS 27 CXS H71 1H7 H 0 1 N N N 29.701 23.173 33.410 0.587 -0.384 -6.517 H71 CXS 28 CXS H72 2H7 H 0 1 N N N 30.797 23.677 32.244 0.315 1.167 -5.688 H72 CXS 29 CXS H81 1H8 H 0 1 N N N 28.812 25.229 32.223 1.494 -1.346 -4.420 H81 CXS 30 CXS H82 2H8 H 0 1 N N N 28.968 24.508 30.697 2.413 0.097 -4.910 H82 CXS 31 CXS H91 1H9 H 0 1 N N N 26.513 24.366 31.510 1.087 1.475 -3.331 H91 CXS 32 CXS H92 2H9 H 0 1 N N N 26.956 23.570 32.941 1.908 0.144 -2.482 H92 CXS 33 # 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 CXS S O1 DOUB N N 1 CXS S O2 DOUB N N 2 CXS S O3 SING N N 3 CXS S C1 SING N N 4 CXS O3 HO3 SING N N 5 CXS C1 C2 SING N N 6 CXS C1 H11 SING N N 7 CXS C1 H12 SING N N 8 CXS C2 C3 SING N N 9 CXS C2 H21 SING N N 10 CXS C2 H22 SING N N 11 CXS C3 N SING N N 12 CXS C3 H31 SING N N 13 CXS C3 H32 SING N N 14 CXS N C4 SING N N 15 CXS N HN SING N N 16 CXS C4 C5 SING N N 17 CXS C4 C9 SING N N 18 CXS C4 H4 SING N N 19 CXS C5 C6 SING N N 20 CXS C5 H51 SING N N 21 CXS C5 H52 SING N N 22 CXS C6 C7 SING N N 23 CXS C6 H61 SING N N 24 CXS C6 H62 SING N N 25 CXS C7 C8 SING N N 26 CXS C7 H71 SING N N 27 CXS C7 H72 SING N N 28 CXS C8 C9 SING N N 29 CXS C8 H81 SING N N 30 CXS C8 H82 SING N N 31 CXS C9 H91 SING N N 32 CXS C9 H92 SING N N 33 # 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 CXS SMILES ACDLabs 10.04 "O=S(=O)(O)CCCNC1CCCCC1" CXS SMILES_CANONICAL CACTVS 3.341 "O[S](=O)(=O)CCCNC1CCCCC1" CXS SMILES CACTVS 3.341 "O[S](=O)(=O)CCCNC1CCCCC1" CXS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)NCCCS(=O)(=O)O" CXS SMILES "OpenEye OEToolkits" 1.5.0 "C1CCC(CC1)NCCCS(=O)(=O)O" CXS InChI InChI 1.03 "InChI=1S/C9H19NO3S/c11-14(12,13)8-4-7-10-9-5-2-1-3-6-9/h9-10H,1-8H2,(H,11,12,13)" CXS InChIKey InChI 1.03 PJWWRFATQTVXHA-UHFFFAOYSA-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 CXS "SYSTEMATIC NAME" ACDLabs 10.04 "3-(cyclohexylamino)propane-1-sulfonic acid" CXS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(cyclohexylamino)propane-1-sulfonic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CXS "Create component" 1999-07-08 RCSB CXS "Modify descriptor" 2011-06-04 RCSB #