Chemical Components in the PDB

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AAN : Summary

Code

AAN

One-letter code

X

Molecule name

2-(4-NITROPHENYL)ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (4-nitrophenyl)acetic acid
OpenEye OEToolkits 1.5.0 2-(4-nitrophenyl)ethanoic acid

Formula

C8 H7 N O4

Formal charge

0

Molecular weight

181.145 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)Cc1ccc(cc1)[N+]([O-])=O
SMILES CACTVS 3.341 OC(=O)Cc1ccc(cc1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(=O)O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 OC(=O)Cc1ccc(cc1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(=O)O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)

IUPAC InChI key

YBADLXQNJCMBKR-UHFFFAOYSA-N
AAN

wwPDB Information

Atom count

20 (13 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

2011-06-04

Status

Released

Obsoleted

Not Assigned