Chemical Components in the PDB

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JBI : Summary

Code

JBI

One-letter code

X

Molecule name

9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine
OpenEye OEToolkits 1.7.2 9-cyclopentyl-N8-(2-fluorophenyl)-N2-(4-methoxyphenyl)purine-2,8-diamine

Formula

C23 H23 F N6 O

Formal charge

0

Molecular weight

418.467 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccccc1Nc3nc2cnc(nc2n3C4CCCC4)Nc5ccc(OC)cc5
SMILES CACTVS 3.370 COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C5CCCC5)c3n2)cc1
SMILES OpenEye OEToolkits 1.7.2 COc1ccc(cc1)Nc2ncc3c(n2)n(c(n3)Nc4ccccc4F)C5CCCC5
Canonical SMILES CACTVS 3.370 COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C5CCCC5)c3n2)cc1
Canonical SMILES OpenEye OEToolkits 1.7.2 COc1ccc(cc1)Nc2ncc3c(n2)n(c(n3)Nc4ccccc4F)C5CCCC5

IUPAC InChI

InChI=1S/C23H23FN6O/c1-31-17-12-10-15(11-13-17)26-22-25-14-20-21(29-22)30(16-6-2-3-7-16)23(28-20)27-19-9-5-4-8-18(19)24/h4-5,8-14,16H,2-3,6-7H2,1H3,(H,27,28)(H,25,26,29)

IUPAC InChI key

IMFVPVKPQOQCBY-UHFFFAOYSA-N
JBI

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-05

Last modified at

2012-01-20

Status

Released

Obsoleted

Not Assigned