Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

2W9 : Summary

Code

2W9

One-letter code

X

Molecule name

3-[3-(5-nitrofuran-2-yl)phenyl]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[3-(5-nitrofuran-2-yl)phenyl]propanoic acid
OpenEye OEToolkits 1.7.6 3-[3-(5-nitrofuran-2-yl)phenyl]propanoic acid

Formula

C13 H11 N O5

Formal charge

0

Molecular weight

261.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=[N+]([O-])c2oc(c1cc(ccc1)CCC(=O)O)cc2
SMILES CACTVS 3.385 OC(=O)CCc1cccc(c1)c2oc(cc2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)c2ccc(o2)[N+](=O)[O-])CCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCc1cccc(c1)c2oc(cc2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)c2ccc(o2)[N+](=O)[O-])CCC(=O)O

IUPAC InChI

InChI=1S/C13H11NO5/c15-13(16)7-4-9-2-1-3-10(8-9)11-5-6-12(19-11)14(17)18/h1-3,5-6,8H,4,7H2,(H,15,16)

IUPAC InChI key

TXMIQTDPWRFHFQ-UHFFFAOYSA-N
2W9

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-10

Last modified at

2015-04-03

Status

Released

Obsoleted

Not Assigned