Chemical Components in the PDB

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9VT : Summary

Code

9VT

One-letter code

X

Molecule name

5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine

Formula

C10 H15 N5 S

Formal charge

0

Molecular weight

237.325 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCNc1sc(Cn2nc(C)cc2C)nn1
SMILES OpenEye OEToolkits 2.0.6 CCNc1nnc(s1)Cn2c(cc(n2)C)C
Canonical SMILES CACTVS 3.385 CCNc1sc(Cn2nc(C)cc2C)nn1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCNc1nnc(s1)Cn2c(cc(n2)C)C

IUPAC InChI

InChI=1S/C10H15N5S/c1-4-11-10-13-12-9(16-10)6-15-8(3)5-7(2)14-15/h5H,4,6H2,1-3H3,(H,11,13)

IUPAC InChI key

OGQQDXKQAWKFFF-UHFFFAOYSA-N
9VT

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-19

Last modified at

2018-02-09

Status

Released

Obsoleted

Not Assigned