Chemical Components in the PDB

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0T7 : Summary

Code

0T7

One-letter code

X

Molecule name

3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1,5-a]quinoxaline

Systematic names

ProgramVersionName
ACDLabs 12.01 3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1,5-a]quinoxaline
OpenEye OEToolkits 1.7.6 3,4-dimethyl-1-propyl-7-(quinolin-2-ylmethoxy)imidazo[1,5-a]quinoxaline

Formula

C25 H24 N4 O

Formal charge

0

Molecular weight

396.484 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n4c3c(ccc(OCc1nc2c(cc1)cccc2)c3)n5c(c4C)c(nc5CCC)C
SMILES CACTVS 3.370 CCCc1nc(C)c2n1c3ccc(OCc4ccc5ccccc5n4)cc3nc2C
SMILES OpenEye OEToolkits 1.7.6 CCCc1nc(c2n1c3ccc(cc3nc2C)OCc4ccc5ccccc5n4)C
Canonical SMILES CACTVS 3.370 CCCc1nc(C)c2n1c3ccc(OCc4ccc5ccccc5n4)cc3nc2C
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCc1nc(c2n1c3ccc(cc3nc2C)OCc4ccc5ccccc5n4)C

IUPAC InChI

InChI=1S/C25H24N4O/c1-4-7-24-27-17(3)25-16(2)26-22-14-20(12-13-23(22)29(24)25)30-15-19-11-10-18-8-5-6-9-21(18)28-19/h5-6,8-14H,4,7,15H2,1-3H3

IUPAC InChI key

GTARNYHXAGVZST-UHFFFAOYSA-N
0T7

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-31

Last modified at

2012-08-31

Status

Released

Obsoleted

Not Assigned