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53N : Summary

Code

53N

One-letter code

X

Molecule name

3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
OpenEye OEToolkits 1.5.0 3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid

Formula

C13 H11 N O4 S

Formal charge

0

Molecular weight

277.296 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCc1sc(cc1)c2cccc([N+]([O-])=O)c2
SMILES CACTVS 3.341 OC(=O)CCc1sc(cc1)c2cccc(c2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)[N+](=O)[O-])c2ccc(s2)CCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCc1sc(cc1)c2cccc(c2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)[N+](=O)[O-])c2ccc(s2)CCC(=O)O

IUPAC InChI

InChI=1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)

IUPAC InChI key

IHKCOKRMJRDWAL-UHFFFAOYSA-N
53N

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

2008-07-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned