data_CAK # _chem_comp.id CAK _chem_comp.name "[(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL DIHYDROGEN PHOSPHATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H15 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "[(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL PHOSPHORIC ACID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-05-01 _chem_comp.pdbx_modified_date 2021-03-13 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 258.163 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CAK _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 ? _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 CAK OAN OAN O 0 1 N N N 8.033 14.452 -23.486 -3.398 0.177 1.522 OAN CAK 1 CAK PAM PAM P 0 1 N N N 8.628 15.353 -22.448 -3.391 0.142 0.042 PAM CAK 2 CAK OAO OAO O 0 1 N N N 9.566 14.589 -21.586 -4.431 1.232 -0.526 OAO CAK 3 CAK OAP OAP O 0 1 N N N 7.625 16.235 -21.698 -3.821 -1.325 -0.463 OAP CAK 4 CAK OAL OAL O 0 1 N N N 9.421 16.580 -23.195 -1.911 0.482 -0.495 OAL CAK 5 CAK CAK CAK C 0 1 N N N 10.470 16.387 -24.134 -1.021 -0.442 0.133 CAK CAK 6 CAK CAF CAF C 0 1 N N R 10.703 17.636 -25.018 0.410 -0.173 -0.337 CAF CAK 7 CAK CAA CAA C 0 1 N N R 11.648 17.256 -26.159 1.345 -1.239 0.238 CAA CAK 8 CAK OAG OAG O 0 1 N N N 11.218 16.089 -26.880 0.930 -2.529 -0.214 OAG CAK 9 CAK CAB CAB C 0 1 N N S 11.731 18.456 -27.099 2.776 -0.969 -0.232 CAB CAK 10 CAK OAH OAH O 0 1 N N N 12.348 18.112 -28.369 3.649 -1.964 0.304 OAH CAK 11 CAK CAC CAC C 0 1 N N S 12.438 19.621 -26.392 3.219 0.413 0.252 CAC CAK 12 CAK OAI OAI O 0 1 N N N 12.542 20.715 -27.323 4.556 0.665 -0.187 OAI CAK 13 CAK CAD CAD C 0 1 N N R 11.689 20.065 -25.106 2.284 1.479 -0.323 CAD CAK 14 CAK OAJ OAJ O 0 1 N N N 12.463 21.058 -24.361 2.699 2.770 0.129 OAJ CAK 15 CAK CAE CAE C 0 1 N N N 11.270 18.851 -24.237 0.853 1.209 0.147 CAE CAK 16 CAK HAO HAO H 0 1 N N N 10.372 14.426 -22.061 -5.302 0.992 -0.181 HAO CAK 17 CAK HAP HAP H 0 1 N N N 7.954 16.418 -20.826 -3.803 -1.304 -1.429 HAP CAK 18 CAK HAK1 1HAK H 0 0 N N N 10.185 15.554 -24.793 -1.306 -1.460 -0.134 HAK1 CAK 19 CAK HAK2 2HAK H 0 0 N N N 11.397 16.170 -23.583 -1.077 -0.322 1.215 HAK2 CAK 20 CAK HAF HAF H 0 1 N N N 9.724 17.956 -25.404 0.447 -0.205 -1.426 HAF CAK 21 CAK HAA HAA H 0 1 N N N 12.631 17.002 -25.736 1.308 -1.206 1.327 HAA CAK 22 CAK HAG HAG H 0 1 N N N 11.123 16.302 -27.801 1.544 -3.170 0.169 HAG CAK 23 CAK HAB HAB H 0 1 N N N 10.710 18.780 -27.348 2.812 -1.002 -1.321 HAB CAK 24 CAK HAH HAH H 0 1 N N N 11.677 18.037 -29.037 4.538 -1.758 -0.016 HAH CAK 25 CAK HAC HAC H 0 1 N N N 13.438 19.292 -26.072 3.182 0.446 1.340 HAC CAK 26 CAK HAI HAI H 0 1 N N N 12.565 21.536 -26.846 4.796 1.544 0.138 HAI CAK 27 CAK HAD HAD H 0 1 N N N 10.754 20.557 -25.411 2.321 1.446 -1.412 HAD CAK 28 CAK HAJ HAJ H 0 1 N N N 12.631 20.736 -23.483 3.603 2.900 -0.188 HAJ CAK 29 CAK HAE1 1HAE H 0 0 N N N 12.187 18.497 -23.744 0.816 1.242 1.236 HAE1 CAK 30 CAK HAE2 2HAE H 0 0 N N N 10.487 19.194 -23.544 0.187 1.969 -0.262 HAE2 CAK 31 # # 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 CAK OAN PAM DOUB N N 1 CAK PAM OAO SING N N 2 CAK PAM OAP SING N N 3 CAK PAM OAL SING N N 4 CAK OAO HAO SING N N 5 CAK OAP HAP SING N N 6 CAK OAL CAK SING N N 7 CAK CAK CAF SING N N 8 CAK CAK HAK1 SING N N 9 CAK CAK HAK2 SING N N 10 CAK CAF CAA SING N N 11 CAK CAF CAE SING N N 12 CAK CAF HAF SING N N 13 CAK CAA OAG SING N N 14 CAK CAA CAB SING N N 15 CAK CAA HAA SING N N 16 CAK OAG HAG SING N N 17 CAK CAB OAH SING N N 18 CAK CAB CAC SING N N 19 CAK CAB HAB SING N N 20 CAK OAH HAH SING N N 21 CAK CAC OAI SING N N 22 CAK CAC CAD SING N N 23 CAK CAC HAC SING N N 24 CAK OAI HAI SING N N 25 CAK CAD OAJ SING N N 26 CAK CAD CAE SING N N 27 CAK CAD HAD SING N N 28 CAK OAJ HAJ SING N N 29 CAK CAE HAE1 SING N N 30 CAK CAE HAE2 SING N N 31 # # 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 CAK SMILES ACDLabs 10.04 "O=P(O)(O)OCC1CC(O)C(O)C(O)C1O" CAK SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1C[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O" CAK SMILES CACTVS 3.341 "O[CH]1C[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O" CAK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)COP(=O)(O)O" CAK SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C(C(C1O)O)O)O)COP(=O)(O)O" CAK InChI InChI 1.03 "InChI=1S/C7H15O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6+,7+/m1/s1" CAK InChIKey InChI 1.03 FPLZFJHCPYNBEO-OVHBTUCOSA-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 CAK "SYSTEMATIC NAME" ACDLabs 10.04 "[(1R,2R,3S,4S,5R)-2,3,4,5-tetrahydroxycyclohexyl]methyl dihydrogen phosphate" CAK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(1R,2R,3S,4S,5R)-2,3,4,5-tetrahydroxycyclohexyl]methyl dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CAK "Create component" 2006-05-01 RCSB CAK "Modify descriptor" 2011-06-04 RCSB CAK "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CAK _pdbx_chem_comp_synonyms.name "[(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL PHOSPHORIC ACID" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##