Chemical Components in the PDB

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PHB : Summary

Code

PHB

One-letter code

X

Molecule name

P-HYDROXYBENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 4-hydroxybenzoic acid
OpenEye OEToolkits 1.7.2 4-oxidanylbenzoic acid

Formula

C7 H6 O3

Formal charge

0

Molecular weight

138.121 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1ccc(O)cc1
SMILES CACTVS 3.370 OC(=O)c1ccc(O)cc1
SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1C(=O)O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc(O)cc1
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1C(=O)O)O

IUPAC InChI

InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)

IUPAC InChI key

FJKROLUGYXJWQN-UHFFFAOYSA-N
PHB

wwPDB Information

Atom count

16 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-08-22

Status

Released

Obsoleted

Not Assigned