Chemical Components in the PDB

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HPS : Summary

Code

HPS

One-letter code

X

Molecule name

PHENYL DIHYDROGEN PHOSPHATE

Synonyms

PHENYLPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 phenyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 phenyl dihydrogen phosphate

Formula

C6 H7 O4 P

Formal charge

0

Molecular weight

174.091 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(Oc1ccccc1)(O)O
SMILES CACTVS 3.341 O[P](O)(=O)Oc1ccccc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 O[P](O)(=O)Oc1ccccc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)OP(=O)(O)O

IUPAC InChI

InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)

IUPAC InChI key

CMPQUABWPXYYSH-UHFFFAOYSA-N
HPS

wwPDB Information

Atom count

18 (11 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

2021-03-01

Status

Released

Obsoleted

Not Assigned