Chemical Components in the PDB

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454 : Summary

Code

454

One-letter code

X

Molecule name

8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine

Systematic names

ProgramVersionName
ACDLabs 11.02 8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
OpenEye OEToolkits 1.6.1 8,8-diphenyl-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine

Formula

C18 H18 N4

Formal charge

0

Molecular weight

290.362 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 N2=C(N)N1C(=NCCC1)C2(c3ccccc3)c4ccccc4
SMILES CACTVS 3.352 NC1=NC(c2ccccc2)(c3ccccc3)C4=NCCCN14
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)C2(C3=NCCCN3C(=N2)N)c4ccccc4
Canonical SMILES CACTVS 3.352 NC1=NC(c2ccccc2)(c3ccccc3)C4=NCCCN14
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)C2(C3=NCCCN3C(=N2)N)c4ccccc4

IUPAC InChI

InChI=1S/C18H18N4/c19-17-21-18(14-8-3-1-4-9-14,15-10-5-2-6-11-15)16-20-12-7-13-22(16)17/h1-6,8-11H,7,12-13H2,(H2,19,21)

IUPAC InChI key

UFWSJOVQEPTPNE-UHFFFAOYSA-N
454

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned