data_3FX # _chem_comp.id 3FX _chem_comp.name "(2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H19 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-17 _chem_comp.pdbx_modified_date 2011-07-29 _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 237.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3FX _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 3SFX _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 3FX OAA OAA O 0 1 N N N 19.144 -60.936 -1.658 -3.924 -1.452 0.174 OAA 3FX 1 3FX OAB OAB O 0 1 N N N 20.718 -59.685 -0.265 -4.678 0.314 -1.136 OAB 3FX 2 3FX OAC OAC O 0 1 N N N 22.576 -61.653 -0.824 -1.048 0.643 1.298 OAC 3FX 3 3FX OAD OAD O 0 1 N N N 19.674 -58.620 -2.214 -3.873 0.891 0.967 OAD 3FX 4 3FX CAE CAE C 0 1 N N N 28.829 -58.996 0.328 5.654 0.315 0.044 CAE 3FX 5 3FX CAF CAF C 0 1 N N N 28.563 -60.406 -0.236 5.161 -1.111 -0.208 CAF 3FX 6 3FX CAG CAG C 0 1 N N N 27.893 -57.943 -0.284 4.676 1.311 -0.582 CAG 3FX 7 3FX CAH CAH C 0 1 N N N 27.072 -60.802 -0.248 3.777 -1.290 0.421 CAH 3FX 8 3FX CAI CAI C 0 1 N N N 26.422 -58.368 -0.201 3.293 1.132 0.047 CAI 3FX 9 3FX CAJ CAJ C 0 1 N N N 23.861 -59.787 -1.776 0.415 -0.007 -0.512 CAJ 3FX 10 3FX CAK CAK C 0 1 N N N 21.622 -60.461 -2.747 -2.056 0.159 -0.844 CAK 3FX 11 3FX NAL NAL N 0 1 N N N 24.763 -60.115 -0.655 1.471 -0.466 0.399 NAL 3FX 12 3FX CAM CAM C 0 1 N N R 22.901 -60.962 -2.044 -0.951 -0.202 0.150 CAM 3FX 13 3FX CAN CAN C 0 1 N N N 26.168 -59.726 -0.871 2.799 -0.294 -0.205 CAN 3FX 14 3FX SAO SAO S 0 1 N N N 20.237 -59.903 -1.672 -3.675 -0.072 -0.058 SAO 3FX 15 3FX HOAB HOAB H 0 0 N N N 20.230 -60.245 0.327 -5.601 0.240 -0.858 HOAB 3FX 16 3FX HOAC HOAC H 0 0 N N N 21.984 -62.371 -1.014 -0.958 1.586 1.102 HOAC 3FX 17 3FX HAE HAE H 0 1 N N N 29.868 -58.717 0.100 5.717 0.494 1.117 HAE 3FX 18 3FX HAEA HAEA H 0 0 N N N 28.669 -59.017 1.416 6.640 0.443 -0.404 HAEA 3FX 19 3FX HAF HAF H 0 1 N N N 28.931 -60.433 -1.272 5.097 -1.289 -1.281 HAF 3FX 20 3FX HAFA HAFA H 0 0 N N N 29.103 -61.131 0.391 5.857 -1.821 0.238 HAFA 3FX 21 3FX HAG HAG H 0 1 N N N 28.018 -56.999 0.266 5.028 2.328 -0.403 HAG 3FX 22 3FX HAGA HAGA H 0 0 N N N 28.161 -57.806 -1.342 4.613 1.133 -1.656 HAGA 3FX 23 3FX HAH HAH H 0 1 N N N 26.965 -61.726 -0.836 3.426 -2.306 0.242 HAH 3FX 24 3FX HAHA HAHA H 0 0 N N N 26.750 -60.964 0.791 3.841 -1.112 1.495 HAHA 3FX 25 3FX HAI HAI H 0 1 N N N 26.139 -58.443 0.859 3.356 1.311 1.120 HAI 3FX 26 3FX HAIA HAIA H 0 0 N N N 25.810 -57.608 -0.708 2.596 1.842 -0.399 HAIA 3FX 27 3FX HAJ HAJ H 0 1 N N N 24.459 -59.594 -2.679 0.562 1.049 -0.737 HAJ 3FX 28 3FX HAJA HAJA H 0 0 N N N 23.276 -58.891 -1.521 0.456 -0.584 -1.436 HAJA 3FX 29 3FX HAK HAK H 0 1 N N N 21.913 -59.601 -3.369 -1.945 1.199 -1.149 HAK 3FX 30 3FX HAKA HAKA H 0 0 N N N 21.241 -61.295 -3.355 -1.982 -0.486 -1.720 HAKA 3FX 31 3FX HNAL HNAL H 0 0 N N N 24.432 -59.633 0.156 1.414 0.008 1.288 HNAL 3FX 32 3FX HAM HAM H 0 1 N N N 23.408 -61.676 -2.709 -1.061 -1.243 0.455 HAM 3FX 33 3FX HAN HAN H 0 1 N N N 26.385 -59.640 -1.946 2.736 -0.473 -1.278 HAN 3FX 34 # 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 3FX SAO OAA DOUB N N 1 3FX SAO OAB SING N N 2 3FX OAB HOAB SING N N 3 3FX CAM OAC SING N N 4 3FX OAC HOAC SING N N 5 3FX OAD SAO DOUB N N 6 3FX CAG CAE SING N N 7 3FX CAF CAE SING N N 8 3FX CAE HAE SING N N 9 3FX CAE HAEA SING N N 10 3FX CAH CAF SING N N 11 3FX CAF HAF SING N N 12 3FX CAF HAFA SING N N 13 3FX CAG CAI SING N N 14 3FX CAG HAG SING N N 15 3FX CAG HAGA SING N N 16 3FX CAN CAH SING N N 17 3FX CAH HAH SING N N 18 3FX CAH HAHA SING N N 19 3FX CAN CAI SING N N 20 3FX CAI HAI SING N N 21 3FX CAI HAIA SING N N 22 3FX CAM CAJ SING N N 23 3FX CAJ NAL SING N N 24 3FX CAJ HAJ SING N N 25 3FX CAJ HAJA SING N N 26 3FX CAK CAM SING N N 27 3FX CAK SAO SING N N 28 3FX CAK HAK SING N N 29 3FX CAK HAKA SING N N 30 3FX CAN NAL SING N N 31 3FX NAL HNAL SING N N 32 3FX CAM HAM SING N N 33 3FX CAN HAN SING N N 34 # 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 3FX SMILES ACDLabs 12.01 "O=S(=O)(O)CC(O)CNC1CCCCC1" 3FX InChI InChI 1.03 "InChI=1S/C9H19NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h8-11H,1-7H2,(H,12,13,14)/t9-/m1/s1" 3FX InChIKey InChI 1.03 INEWUCPYEUEQTN-SECBINFHSA-N 3FX SMILES_CANONICAL CACTVS 3.370 "O[C@H](CNC1CCCCC1)C[S](O)(=O)=O" 3FX SMILES CACTVS 3.370 "O[CH](CNC1CCCCC1)C[S](O)(=O)=O" 3FX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C1CCC(CC1)NC[C@H](CS(=O)(=O)O)O" 3FX SMILES "OpenEye OEToolkits" 1.7.2 "C1CCC(CC1)NCC(CS(=O)(=O)O)O" # 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 3FX "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-3-(cyclohexylamino)-2-hydroxypropane-1-sulfonic acid" 3FX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2R)-3-(cyclohexylamino)-2-oxidanyl-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 3FX "Create component" 2011-06-17 RCSB #