Chemical Components in the PDB

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KBI : Summary

Code

KBI

One-letter code

X

Molecule name

trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol

Systematic names

ProgramVersionName
ACDLabs 12.01 trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol
OpenEye OEToolkits 1.7.2 4-[[9-[(3S)-oxolan-3-yl]-8-[[2,4,6-tris(fluoranyl)phenyl]amino]purin-2-yl]amino]cyclohexan-1-ol

Formula

C21 H23 F3 N6 O2

Formal charge

0

Molecular weight

448.442 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cc(F)cc(F)c1Nc3nc2cnc(nc2n3C4CCOC4)NC5CCC(O)CC5
SMILES CACTVS 3.370 O[CH]1CC[CH](CC1)Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([CH]5CCOC5)c3n2
SMILES OpenEye OEToolkits 1.7.2 c1c(cc(c(c1F)Nc2nc3cnc(nc3n2C4CCOC4)NC5CCC(CC5)O)F)F
Canonical SMILES CACTVS 3.370 O[C@@H]1CC[C@H](CC1)Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]5CCOC5)c3n2
Canonical SMILES OpenEye OEToolkits 1.7.2 c1c(cc(c(c1F)Nc2nc3cnc(nc3n2[C@H]4CCOC4)NC5CCC(CC5)O)F)F

IUPAC InChI

InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12-,13-,14-/m0/s1

IUPAC InChI key

IBGLGMOPHJQDJB-IHRRRGAJSA-N
KBI

wwPDB Information

Atom count

55 (32 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

2012-01-27

Status

Released

Obsoleted

Not Assigned