Chemical Components in the PDB

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S7S : Summary

Code

S7S

One-letter code

X

Molecule name

~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(2-ethyl-1,2,3,4-tetrazol-5-yl)butanamide

Formula

C7 H13 N5 O

Formal charge

0

Molecular weight

183.211 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCC(=O)Nc1nnn(CC)n1
SMILES OpenEye OEToolkits 2.0.6 CCCC(=O)Nc1nnn(n1)CC
Canonical SMILES CACTVS 3.385 CCCC(=O)Nc1nnn(CC)n1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCC(=O)Nc1nnn(n1)CC

IUPAC InChI

InChI=1S/C7H13N5O/c1-3-5-6(13)8-7-9-11-12(4-2)10-7/h3-5H2,1-2H3,(H,8,10,13)

IUPAC InChI key

DUUFAOAFBKVYMI-UHFFFAOYSA-N
S7S

wwPDB Information

Atom count

26 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-05

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned