Chemical Components in the PDB

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HJH : Summary

Code

HJH

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C6 H10 N4 O3

Formal charge

0

Molecular weight

186.169 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1nc(O)c(C[CH](N)C(O)=O)n1
SMILES OpenEye OEToolkits 2.0.6 Cn1nc(c(n1)O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 Cn1nc(O)c(C[C@H](N)C(O)=O)n1
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1nc(c(n1)O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C6H10N4O3/c1-10-8-4(5(11)9-10)2-3(7)6(12)13/h3H,2,7H2,1H3,(H,9,11)(H,12,13)/t3-/m0/s1

IUPAC InChI key

INIGHNGDJJNUCU-VKHMYHEASA-N
HJH

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-10

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned