Chemical Components in the PDB

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08J : Summary

Code

08J

One-letter code

X

Molecule name

8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine

Synonyms

Midazolam

Systematic names

ProgramVersionName
ACDLabs 12.01 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
OpenEye OEToolkits 1.7.2 8-chloranyl-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine

Formula

C18 H13 Cl F N3

Formal charge

0

Molecular weight

325.767 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc4ccccc4C2=NCc1cnc(n1c3c2cc(Cl)cc3)C
SMILES CACTVS 3.370 Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12
SMILES OpenEye OEToolkits 1.7.2 Cc1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl
Canonical SMILES CACTVS 3.370 Cc1ncc2CN=C(c3ccccc3F)c4cc(Cl)ccc4n12
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl

IUPAC InChI

InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3

IUPAC InChI key

DDLIGBOFAVUZHB-UHFFFAOYSA-N
08J

wwPDB Information

Atom count

36 (23 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