Chemical Components in the PDB

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T1B : Summary

Code

T1B

One-letter code

X

Molecule name

5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole

Formula

C12 H13 N5

Formal charge

0

Molecular weight

227.265 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCc1ccc2[nH]c(nc2c1)c3cnnn3C
SMILES OpenEye OEToolkits 2.0.7 CCc1ccc2c(c1)nc([nH]2)c3cnnn3C
Canonical SMILES CACTVS 3.385 CCc1ccc2[nH]c(nc2c1)c3cnnn3C
Canonical SMILES OpenEye OEToolkits 2.0.7 CCc1ccc2c(c1)nc([nH]2)c3cnnn3C

IUPAC InChI

InChI=1S/C12H13N5/c1-3-8-4-5-9-10(6-8)15-12(14-9)11-7-13-16-17(11)2/h4-7H,3H2,1-2H3,(H,14,15)

IUPAC InChI key

ODOFHRIEFOAOCH-UHFFFAOYSA-N
T1B

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-10

Last modified at

2021-10-15

Status

Released

Obsoleted

Not Assigned