Chemical Components in the PDB

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3HA : Summary

Code

3HA

One-letter code

X

Molecule name

3-HYDROXYANTHRANILIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-3-hydroxybenzoic acid
OpenEye OEToolkits 1.5.0 2-amino-3-hydroxy-benzoic acid

Formula

C7 H7 N O3

Formal charge

0

Molecular weight

153.135 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1cccc(O)c1N
SMILES CACTVS 3.341 Nc1c(O)cccc1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)O)N)C(=O)O
Canonical SMILES CACTVS 3.341 Nc1c(O)cccc1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)O)N)C(=O)O

IUPAC InChI

InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)

IUPAC InChI key

WJXSWCUQABXPFS-UHFFFAOYSA-N
3HA

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

2004-08-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned