Chemical Components in the PDB

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AIN : Summary

Code

AIN

One-letter code

X

Molecule name

2-(ACETYLOXY)BENZOIC ACID

Synonyms

ACETYLSALICYLIC ACID, ASPIRIN

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(acetyloxy)benzoic acid
OpenEye OEToolkits 1.5.0 2-acetyloxybenzoic acid

Formula

C9 H8 O4

Formal charge

0

Molecular weight

180.157 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Oc1ccccc1C(=O)O)C
SMILES CACTVS 3.341 CC(=O)Oc1ccccc1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)Oc1ccccc1C(=O)O
Canonical SMILES CACTVS 3.341 CC(=O)Oc1ccccc1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)Oc1ccccc1C(=O)O

IUPAC InChI

InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)

IUPAC InChI key

BSYNRYMUTXBXSQ-UHFFFAOYSA-N
AIN

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2004-04-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned