Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ASR : Summary

Code

ASR

One-letter code

X

Molecule name

4-AMINOPHENYLARSONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (4-aminophenyl)arsonic acid
OpenEye OEToolkits 1.5.0 (4-aminophenyl)arsonic acid

Formula

C6 H8 As N O3

Formal charge

0

Molecular weight

217.054 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=[As](O)(O)c1ccc(N)cc1
SMILES CACTVS 3.341 Nc1ccc(cc1)[As](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1N)[As](=O)(O)O
Canonical SMILES CACTVS 3.341 Nc1ccc(cc1)[As](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1N)[As](=O)(O)O

IUPAC InChI

InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)

IUPAC InChI key

XKNKHVGWJDPIRJ-UHFFFAOYSA-N
ASR

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-11-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned