Chemical Components in the PDB

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VWR : Summary

Code

VWR

One-letter code

X

Molecule name

1-ethyl-N-[(thiophen-2-yl)methyl]-1H-tetrazol-5-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-ethyl-N-[(thiophen-2-yl)methyl]-1H-tetrazol-5-amine
OpenEye OEToolkits 2.0.7 1-ethyl-~{N}-(thiophen-2-ylmethyl)-1,2,3,4-tetrazol-5-amine

Formula

C8 H11 N5 S

Formal charge

0

Molecular weight

209.271 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCn1nnnc1NCc1cccs1
SMILES CACTVS 3.385 CCn1nnnc1NCc2sccc2
SMILES OpenEye OEToolkits 2.0.7 CCn1c(nnn1)NCc2cccs2
Canonical SMILES CACTVS 3.385 CCn1nnnc1NCc2sccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCn1c(nnn1)NCc2cccs2

IUPAC InChI

InChI=1S/C8H11N5S/c1-2-13-8(10-11-12-13)9-6-7-4-3-5-14-7/h3-5H,2,6H2,1H3,(H,9,10,12)

IUPAC InChI key

BKBWXQIEMQPRQD-UHFFFAOYSA-N
VWR

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned