Chemical Components in the PDB

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L87 : Summary

Code

L87

One-letter code

X

Molecule name

8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
OpenEye OEToolkits 1.7.6 6-butyl-4-methyl-7-(2-methylphenyl)purino[7,8-a]imidazole-1,3-dione

Formula

C19 H21 N5 O2

Formal charge

0

Molecular weight

351.402 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1n4c(nc1N(C(=O)N2)C)n(c(c3ccccc3C)c4)CCCC
SMILES CACTVS 3.370 CCCCn1c(cn2c1nc3N(C)C(=O)NC(=O)c23)c4ccccc4C
SMILES OpenEye OEToolkits 1.7.6 CCCCn1c(cn2c1nc3c2C(=O)NC(=O)N3C)c4ccccc4C
Canonical SMILES CACTVS 3.370 CCCCn1c(cn2c1nc3N(C)C(=O)NC(=O)c23)c4ccccc4C
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCn1c(cn2c1nc3c2C(=O)NC(=O)N3C)c4ccccc4C

IUPAC InChI

InChI=1S/C19H21N5O2/c1-4-5-10-23-14(13-9-7-6-8-12(13)2)11-24-15-16(20-18(23)24)22(3)19(26)21-17(15)25/h6-9,11H,4-5,10H2,1-3H3,(H,21,25,26)

IUPAC InChI key

KCEWOOVCWCPFCY-UHFFFAOYSA-N
L87

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-24

Last modified at

2013-01-18

Status

Released

Obsoleted

Not Assigned