Chemical Components in the PDB

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SX2 : Summary

Code

SX2

One-letter code

X

Molecule name

4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid
OpenEye OEToolkits 1.5.0 4-[(5-bromopyridin-2-yl)amino]-4-oxo-butanoic acid

Formula

C9 H9 Br N2 O3

Formal charge

0

Molecular weight

273.083 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ncc(Br)cc1)CCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCC(=O)Nc1ccc(Br)cn1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ncc1Br)NC(=O)CCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCC(=O)Nc1ccc(Br)cn1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ncc1Br)NC(=O)CCC(=O)O

IUPAC InChI

InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13)

IUPAC InChI key

XFYYQDHEDOXWGA-UHFFFAOYSA-N
SX2

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned