Chemical Components in the PDB

pdbe.org/chem
spacer

08H : Summary

Code

08H

One-letter code

X

Molecule name

8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

Synonyms

ALPRAZOLAM

Systematic names

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

Formula

C17 H13 Cl N4

Formal charge

0

Molecular weight

308.765 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2cc1C(=NCc3nnc(n3c1cc2)C)c4ccccc4
SMILES CACTVS 3.370 Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12
SMILES OpenEye OEToolkits 1.7.2 Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl
Canonical SMILES CACTVS 3.370 Cc1nnc2CN=C(c3ccccc3)c4cc(Cl)ccc4n12
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl

IUPAC InChI

InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3

IUPAC InChI key

VREFGVBLTWBCJP-UHFFFAOYSA-N
08H

wwPDB Information

Atom count

35 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-13

Last modified at

2011-11-18

Status

Released

Obsoleted

Not Assigned