Chemical Components in the PDB

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CAK : Summary

Code

CAK

One-letter code

X

Molecule name

[(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL DIHYDROGEN PHOSPHATE

Synonyms

[(1R,2R,3S,4S,5R)-2,3,4,5-TETRAHYDROXYCYCLOHEXYL]METHYL PHOSPHORIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 [(1R,2R,3S,4S,5R)-2,3,4,5-tetrahydroxycyclohexyl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 [(1R,2R,3S,4S,5R)-2,3,4,5-tetrahydroxycyclohexyl]methyl dihydrogen phosphate

Formula

C7 H15 O8 P

Formal charge

0

Molecular weight

258.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC1CC(O)C(O)C(O)C1O
SMILES CACTVS 3.341 O[CH]1C[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(C(C1O)O)O)O)COP(=O)(O)O
Canonical SMILES CACTVS 3.341 O[C@@H]1C[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)COP(=O)(O)O

IUPAC InChI

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

IUPAC InChI key

FPLZFJHCPYNBEO-OVHBTUCOSA-N
CAK

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-05-01

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned