Chemical Components in the PDB

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0CT : Summary

Code

0CT

One-letter code

X

Molecule name

1H-benzotriazole

Systematic names

ProgramVersionName
ACDLabs 12.01 1H-benzotriazole
OpenEye OEToolkits 1.7.6 1H-benzotriazole

Formula

C6 H5 N3

Formal charge

0

Molecular weight

119.124 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1nnc2ccccc12
SMILES CACTVS 3.370 [nH]1nnc2ccccc12
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)[nH]nn2
Canonical SMILES CACTVS 3.370 [nH]1nnc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)[nH]nn2

IUPAC InChI

InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

IUPAC InChI key

QRUDEWIWKLJBPS-UHFFFAOYSA-N
0CT

wwPDB Information

Atom count

14 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-09

Last modified at

2012-06-01

Status

Released

Obsoleted

Not Assigned