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SG1 : Summary

Code

SG1

One-letter code

X

Molecule name

3-NITRO-4-(2-OXO-PYRROLIDIN-1-YL)-BENZENESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
OpenEye OEToolkits 1.5.0 3-nitro-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide

Formula

C10 H11 N3 O5 S

Formal charge

0

Molecular weight

285.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1cc(c(cc1)N2C(=O)CCC2)[N+]([O-])=O)N
SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(N2CCCC2=O)c(c1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1S(=O)(=O)N)[N+](=O)[O-])N2CCCC2=O
Canonical SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(N2CCCC2=O)c(c1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1S(=O)(=O)N)[N+](=O)[O-])N2CCCC2=O

IUPAC InChI

InChI=1S/C10H11N3O5S/c11-19(17,18)7-3-4-8(9(6-7)13(15)16)12-5-1-2-10(12)14/h3-4,6H,1-2,5H2,(H2,11,17,18)

IUPAC InChI key

FPCPYSKJIRSWIG-UHFFFAOYSA-N
SG1

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

2002-02-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned