Chemical Components in the PDB

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2WB : Summary

Code

2WB

One-letter code

X

Molecule name

{2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-[5-(3-nitrophenyl)furan-2-yl]phenyl}acetic acid
OpenEye OEToolkits 1.7.6 2-[2-[5-(3-nitrophenyl)furan-2-yl]phenyl]ethanoic acid

Formula

C18 H13 N O5

Formal charge

0

Molecular weight

323.3 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c3cccc(c2oc(c1c(cccc1)CC(=O)O)cc2)c3
SMILES CACTVS 3.385 OC(=O)Cc1ccccc1c2oc(cc2)c3cccc(c3)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)CC(=O)O)c2ccc(o2)c3cccc(c3)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 OC(=O)Cc1ccccc1c2oc(cc2)c3cccc(c3)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)CC(=O)O)c2ccc(o2)c3cccc(c3)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C18H13NO5/c20-18(21)11-12-4-1-2-7-15(12)17-9-8-16(24-17)13-5-3-6-14(10-13)19(22)23/h1-10H,11H2,(H,20,21)

IUPAC InChI key

TZJRKMIARISSGE-UHFFFAOYSA-N
2WB

wwPDB Information

Atom count

37 (24 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