Chemical Components in the PDB

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3HB : Summary

Code

3HB

One-letter code

X

Molecule name

3-HYDROXYBENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 3-hydroxybenzoic acid
OpenEye OEToolkits 1.7.2 3-oxidanylbenzoic acid

Formula

C7 H6 O3

Formal charge

0

Molecular weight

138.121 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc(O)ccc1
SMILES CACTVS 3.370 OC(=O)c1cccc(O)c1
SMILES OpenEye OEToolkits 1.7.2 c1cc(cc(c1)O)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1cccc(O)c1
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc(cc(c1)O)C(=O)O

IUPAC InChI

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

IUPAC InChI key

IJFXRHURBJZNAO-UHFFFAOYSA-N

Is part of

77F , A69 , F71 , K83 , F78 , AF8 , F72
3HB

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

2011-06-06

Status

Released

Obsoleted

Not Assigned