Chemical Components in the PDB

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NVU : Summary

Code

NVU

One-letter code

X

Molecule name

2-(1,2-benzoxazol-3-yl)ethanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1,2-benzoxazol-3-ylacetic acid
OpenEye OEToolkits 1.9.2 2-(1,2-benzoxazol-3-yl)ethanoic acid

Formula

C9 H7 N O3

Formal charge

0

Molecular weight

177.157 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)Cc2noc1ccccc12
SMILES CACTVS 3.385 OC(=O)Cc1noc2ccccc12
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)c(no2)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)Cc1noc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)c(no2)CC(=O)O

IUPAC InChI

InChI=1S/C9H7NO3/c11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H,11,12)

IUPAC InChI key

BVSIAYQIMUUCRW-UHFFFAOYSA-N
NVU

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

2013-01-28

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned