data_OPX # _chem_comp.id OPX _chem_comp.name "(1s,3R,4S)-1-[(cyclohexylamino)methyl]-3,4-dihydroxycyclopentanesulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H23 N O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-29 _chem_comp.pdbx_modified_date 2016-01-08 _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 293.380 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OPX _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 4HP6 _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 OPX CAF CAF C 0 1 N N N 8.803 -30.278 21.755 -5.315 0.357 -0.202 CAF OPX 1 OPX CAG CAG C 0 1 N N N 10.080 -30.905 22.233 -4.659 1.332 0.777 CAG OPX 2 OPX CAH CAH C 0 1 N N N 8.147 -29.523 22.866 -4.418 0.187 -1.430 CAH OPX 3 OPX CAI CAI C 0 1 N N N 11.004 -29.869 22.802 -3.299 0.780 1.212 CAI OPX 4 OPX CAJ CAJ C 0 1 N N N 9.054 -28.488 23.467 -3.058 -0.364 -0.996 CAJ OPX 5 OPX CAK CAK C 0 1 N N N 10.889 -27.512 25.656 -0.049 0.443 -0.563 CAK OPX 6 OPX CAL CAL C 0 1 N N N 11.372 -25.021 25.328 2.400 0.248 -1.097 CAL OPX 7 OPX CAM CAM C 0 1 N N N 11.026 -25.838 27.555 1.691 0.504 1.255 CAM OPX 8 OPX CAO CAO C 0 1 N N R 10.980 -23.912 26.235 3.432 1.091 -0.320 CAO OPX 9 OPX CAP CAP C 0 1 N N S 10.231 -24.564 27.316 2.628 1.675 0.868 CAP OPX 10 OPX CAQ CAQ C 0 1 N N N 10.355 -29.108 23.916 -2.402 0.610 -0.016 CAQ OPX 11 OPX CAR CAR C 0 1 N N S 11.587 -26.226 26.195 1.292 -0.124 -0.096 CAR OPX 12 OPX NAN NAN N 0 1 N N N 11.306 -28.076 24.363 -1.097 0.081 0.401 NAN OPX 13 OPX OAA OAA O 0 1 N N N 13.844 -26.922 24.983 0.677 -2.505 -1.131 OAA OPX 14 OPX OAB OAB O 0 1 N N N 14.002 -25.279 26.766 2.346 -2.445 0.694 OAB OPX 15 OPX OAC OAC O 0 1 N N N 10.227 -22.954 25.577 3.943 2.141 -1.143 OAC OPX 16 OPX OAD OAD O 0 1 N N N 8.956 -24.901 26.952 1.871 2.815 0.455 OAD OPX 17 OPX OAE OAE O 0 1 N N N 13.579 -27.578 27.314 0.074 -2.150 1.085 OAE OPX 18 OPX SAS SAS S 0 1 N N N 13.351 -26.522 26.321 1.181 -1.928 0.065 SAS OPX 19 OPX H1 H1 H 0 1 N N N 9.025 -29.587 20.929 -5.453 -0.609 0.283 H1 OPX 20 OPX H2 H2 H 0 1 N N N 8.122 -31.066 21.401 -6.284 0.750 -0.512 H2 OPX 21 OPX H3 H3 H 0 1 N N N 9.848 -31.647 23.011 -4.521 2.298 0.292 H3 OPX 22 OPX H4 H4 H 0 1 N N N 10.575 -31.404 21.387 -5.298 1.453 1.652 H4 OPX 23 OPX H5 H5 H 0 1 N N N 7.251 -29.022 22.472 -4.885 -0.507 -2.128 H5 OPX 24 OPX H6 H6 H 0 1 N N N 7.853 -30.235 23.652 -4.280 1.153 -1.916 H6 OPX 25 OPX H7 H7 H 0 1 N N N 11.906 -30.367 23.187 -2.832 1.475 1.910 H7 OPX 26 OPX H8 H8 H 0 1 N N N 11.286 -29.165 22.005 -3.437 -0.186 1.698 H8 OPX 27 OPX H9 H9 H 0 1 N N N 9.265 -27.713 22.715 -3.196 -1.331 -0.510 H9 OPX 28 OPX H10 H10 H 0 1 N N N 8.555 -28.031 24.334 -2.419 -0.486 -1.871 H10 OPX 29 OPX H11 H11 H 0 1 N N N 9.816 -27.283 25.574 0.020 1.529 -0.633 H11 OPX 30 OPX H12 H12 H 0 1 N N N 11.039 -28.298 26.411 -0.297 0.031 -1.541 H12 OPX 31 OPX H13 H13 H 0 1 N N N 12.300 -24.766 24.795 1.981 0.834 -1.916 H13 OPX 32 OPX H14 H14 H 0 1 N N N 10.572 -25.216 24.598 2.871 -0.654 -1.486 H14 OPX 33 OPX H15 H15 H 0 1 N N N 10.372 -26.633 27.942 2.221 -0.221 1.872 H15 OPX 34 OPX H16 H16 H 0 1 N N N 11.842 -25.654 28.270 0.810 0.878 1.779 H16 OPX 35 OPX H17 H17 H 0 1 N N N 11.890 -23.458 26.653 4.244 0.460 0.043 H17 OPX 36 OPX H18 H18 H 0 1 N N N 10.248 -23.942 28.223 3.291 1.929 1.695 H18 OPX 37 OPX H19 H19 H 0 1 N N N 10.150 -29.798 24.748 -2.264 1.576 -0.502 H19 OPX 38 OPX H20 H20 H 0 1 N N N 12.213 -28.485 24.460 -0.859 0.396 1.329 H20 OPX 39 OPX H22 H22 H 0 1 N N N 9.994 -22.262 26.184 4.596 2.702 -0.704 H22 OPX 40 OPX H23 H23 H 0 1 N N N 8.517 -25.318 27.684 2.410 3.547 0.127 H23 OPX 41 OPX H21 H21 H 0 1 N N N 14.098 -27.233 28.031 -0.102 -3.082 1.277 H21 OPX 42 # 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 OPX CAF CAG SING N N 1 OPX CAF CAH SING N N 2 OPX CAG CAI SING N N 3 OPX CAI CAQ SING N N 4 OPX CAH CAJ SING N N 5 OPX CAJ CAQ SING N N 6 OPX CAQ NAN SING N N 7 OPX NAN CAK SING N N 8 OPX OAA SAS DOUB N N 9 OPX CAL CAR SING N N 10 OPX CAL CAO SING N N 11 OPX OAC CAO SING N N 12 OPX CAK CAR SING N N 13 OPX CAR SAS SING N N 14 OPX CAR CAM SING N N 15 OPX CAO CAP SING N N 16 OPX SAS OAB DOUB N N 17 OPX SAS OAE SING N N 18 OPX OAD CAP SING N N 19 OPX CAP CAM SING N N 20 OPX CAF H1 SING N N 21 OPX CAF H2 SING N N 22 OPX CAG H3 SING N N 23 OPX CAG H4 SING N N 24 OPX CAH H5 SING N N 25 OPX CAH H6 SING N N 26 OPX CAI H7 SING N N 27 OPX CAI H8 SING N N 28 OPX CAJ H9 SING N N 29 OPX CAJ H10 SING N N 30 OPX CAK H11 SING N N 31 OPX CAK H12 SING N N 32 OPX CAL H13 SING N N 33 OPX CAL H14 SING N N 34 OPX CAM H15 SING N N 35 OPX CAM H16 SING N N 36 OPX CAO H17 SING N N 37 OPX CAP H18 SING N N 38 OPX CAQ H19 SING N N 39 OPX NAN H20 SING N N 40 OPX OAC H22 SING N N 41 OPX OAD H23 SING N N 42 OPX OAE H21 SING N N 43 # 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 OPX SMILES ACDLabs 12.01 "O=S(=O)(O)C1(CC(O)C(O)C1)CNC2CCCCC2" OPX InChI InChI 1.03 "InChI=1S/C12H23NO5S/c14-10-6-12(7-11(10)15,19(16,17)18)8-13-9-4-2-1-3-5-9/h9-11,13-15H,1-8H2,(H,16,17,18)/t10-,11+,12-" OPX InChIKey InChI 1.03 RMLVAYWMDDDXFB-ZSBIGDGJSA-N OPX SMILES_CANONICAL CACTVS 3.370 "O[C@@H]1C[C@](CNC2CCCCC2)(C[C@@H]1O)[S](O)(=O)=O" OPX SMILES CACTVS 3.370 "O[CH]1C[C](CNC2CCCCC2)(C[CH]1O)[S](O)(=O)=O" OPX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)NCC2(C[C@H]([C@H](C2)O)O)S(=O)(=O)O" OPX SMILES "OpenEye OEToolkits" 1.7.6 "C1CCC(CC1)NCC2(CC(C(C2)O)O)S(=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 OPX "SYSTEMATIC NAME" ACDLabs 12.01 "(1s,3R,4S)-1-[(cyclohexylamino)methyl]-3,4-dihydroxycyclopentanesulfonic acid" OPX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S,4R)-1-[(cyclohexylamino)methyl]-3,4-bis(oxidanyl)cyclopentane-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 OPX "Create component" 2012-10-29 RCSB OPX "Initial release" 2016-01-13 RCSB #