Chemical Components in the PDB

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CGJ : Summary

Code

CGJ

One-letter code

X

Molecule name

1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
OpenEye OEToolkits 2.0.6 1-methyl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine

Formula

C11 H11 N3 O

Formal charge

0

Molecular weight

201.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2OCc1nnc(n1c3c2cccc3)C
SMILES CACTVS 3.385 Cc1nnc2COCc3ccccc3n12
SMILES OpenEye OEToolkits 2.0.6 Cc1nnc2n1-c3ccccc3COC2
Canonical SMILES CACTVS 3.385 Cc1nnc2COCc3ccccc3n12
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1nnc2n1-c3ccccc3COC2

IUPAC InChI

InChI=1S/C11H11N3O/c1-8-12-13-11-7-15-6-9-4-2-3-5-10(9)14(8)11/h2-5H,6-7H2,1H3

IUPAC InChI key

HEEIZXCFEVISIX-UHFFFAOYSA-N
CGJ

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-31

Last modified at

2017-10-06

Status

Released

Obsoleted

Not Assigned