Chemical Components in the PDB

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219 : Summary

Code

219

One-letter code

X

Molecule name

cyclohexylmethyl 2-formylphenyl hydrogen (S)-phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 cyclohexylmethyl 2-formylphenyl hydrogen (S)-phosphate
OpenEye OEToolkits 1.7.6 cyclohexylmethyl (2-methanoylphenyl) hydrogen phosphate

Formula

C14 H19 O5 P

Formal charge

0

Molecular weight

298.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(c(c1)OP(O)(OCC2CCCCC2)=O)C=O
SMILES CACTVS 3.385 O[P](=O)(OCC1CCCCC1)Oc2ccccc2C=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C=O)OP(=O)(O)OCC2CCCCC2
Canonical SMILES CACTVS 3.385 O[P](=O)(OCC1CCCCC1)Oc2ccccc2C=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)C=O)O[P@@](=O)(O)OCC2CCCCC2

IUPAC InChI

InChI=1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)

IUPAC InChI key

YBEVTZVQKMYQPM-UHFFFAOYSA-N
219

wwPDB Information

Atom count

39 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-06-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned