Chemical Components in the PDB

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9B3 : Summary

Code

9B3

One-letter code

X

Molecule name

(2~{S})-2-[(6-azanyl-5-chloranyl-pyridin-3-yl)methyl]-3-selanyl-propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-[(6-azanyl-5-chloranyl-pyridin-3-yl)methyl]-3-selanyl-propanoic acid

Formula

C9 H11 Cl N2 O2 Se

Formal charge

0

Molecular weight

293.609 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncc(C[CH](C[SeH])C(O)=O)cc1Cl
SMILES OpenEye OEToolkits 2.0.6 c1c(cnc(c1Cl)N)CC(C[SeH])C(=O)O
Canonical SMILES CACTVS 3.385 Nc1ncc(C[C@H](C[SeH])C(O)=O)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(cnc(c1Cl)N)C[C@H](C[SeH])C(=O)O

IUPAC InChI

InChI=1S/C9H11ClN2O2Se/c10-7-2-5(3-12-8(7)11)1-6(4-15)9(13)14/h2-3,6,15H,1,4H2,(H2,11,12)(H,13,14)/t6-/m1/s1

IUPAC InChI key

ZMJHVPIYUURBAQ-ZCFIWIBFSA-N
9B3

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-01

Last modified at

2018-06-15

Status

Released

Obsoleted

Not Assigned