Chemical Components in the PDB

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08K : Summary

Code

08K

One-letter code

X

Molecule name

8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine

Systematic names

ProgramVersionName
ACDLabs 12.01 8-chloro-1,4-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine
OpenEye OEToolkits 1.7.2 8-chloranyl-1,4-dimethyl-6-phenyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepine

Formula

C17 H14 Cl N5

Formal charge

0

Molecular weight

323.78 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3ccc2n1c(nnc1C)N(N=C(c2c3)c4ccccc4)C
SMILES CACTVS 3.370 CN1N=C(c2ccccc2)c3cc(Cl)ccc3n4c(C)nnc14
SMILES OpenEye OEToolkits 1.7.2 Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl
Canonical SMILES CACTVS 3.370 CN1N=C(c2ccccc2)c3cc(Cl)ccc3n4c(C)nnc14
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1nnc2n1-c3ccc(cc3C(=NN2C)c4ccccc4)Cl

IUPAC InChI

InChI=1S/C17H14ClN5/c1-11-19-20-17-22(2)21-16(12-6-4-3-5-7-12)14-10-13(18)8-9-15(14)23(11)17/h3-10H,1-2H3

IUPAC InChI key

UYIVCPRWMLOCSB-UHFFFAOYSA-N
08K

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-13

Last modified at

2011-11-18

Status

Released

Obsoleted

Not Assigned