Chemical Components in the PDB

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HJ8 : Summary

Code

HJ8

One-letter code

X

Molecule name

(2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-3-(3-ethyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid

Formula

C7 H12 N4 O3

Formal charge

0

Molecular weight

200.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCn1nnc(O)c1C[CH](N)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCn1c(c(nn1)O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 CCn1nnc(O)c1C[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCn1c(c(nn1)O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C7H12N4O3/c1-2-11-5(6(12)9-10-11)3-4(8)7(13)14/h4,12H,2-3,8H2,1H3,(H,13,14)/t4-/m0/s1

IUPAC InChI key

ROBLGUMDXHEHOO-BYPYZUCNSA-N
HJ8

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-07

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned