Chemical Components in the PDB

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Q9Y : Summary

Code

Q9Y

One-letter code

X

Molecule name

~{N}-methyl-3-(3-methylbutyl)-5-oxidanyl-1,2,3-triazole-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-methyl-3-(3-methylbutyl)-5-oxidanyl-1,2,3-triazole-4-carboxamide

Formula

C9 H16 N4 O2

Formal charge

0

Molecular weight

212.249 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNC(=O)c1n(CCC(C)C)nnc1O
SMILES OpenEye OEToolkits 2.0.6 CC(C)CCn1c(c(nn1)O)C(=O)NC
Canonical SMILES CACTVS 3.385 CNC(=O)c1n(CCC(C)C)nnc1O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)CCn1c(c(nn1)O)C(=O)NC

IUPAC InChI

InChI=1S/C9H16N4O2/c1-6(2)4-5-13-7(8(14)10-3)9(15)11-12-13/h6,15H,4-5H2,1-3H3,(H,10,14)

IUPAC InChI key

DKBFJEZTUMLWCW-UHFFFAOYSA-N
Q9Y

wwPDB Information

Atom count

31 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-25

Last modified at

2017-05-12

Status

Released

Obsoleted

Not Assigned