Chemical Components in the PDB

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8V0 : Summary

Code

8V0

One-letter code

X

Molecule name

(2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid

Formula

C9 H14 N4 O3

Formal charge

0

Molecular weight

226.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCCC(=O)N[CH](Cc1c[nH]cn1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 c1c(nc[nH]1)CC(C(=O)O)NC(=O)CCN
Canonical SMILES CACTVS 3.385 NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN

IUPAC InChI

InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1

IUPAC InChI key

CQOVPNPJLQNMDC-ZETCQYMHSA-N
8V0

wwPDB Information

Atom count

30 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-28

Last modified at

2018-07-27

Status

Released

Obsoleted

Not Assigned