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6AJ : Summary

Code

6AJ

One-letter code

X

Molecule name

2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile
OpenEye OEToolkits 2.0.4 2-[[2-[(3~{R})-3-azanylpiperidin-1-yl]-5-methyl-6,9-bis(oxidanylidene)-7~{H}-imidazo[1,2-a]purin-1-yl]methyl]-4-fluoranyl-benzenecarbonitrile

Formula

C21 H21 F N8 O2

Formal charge

0

Molecular weight

436.442 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(c(ccc(c1)F)C#N)Cn4c3C(N2C(N(C(=O)C2)C)=Nc3nc4N5CC(CCC5)N)=O
SMILES CACTVS 3.385 CN1C(=O)CN2C(=O)c3n(Cc4cc(F)ccc4C#N)c(nc3N=C12)N5CCC[CH](N)C5
SMILES OpenEye OEToolkits 2.0.4 CN1C(=O)CN2C1=Nc3c(n(c(n3)N4CCCC(C4)N)Cc5cc(ccc5C#N)F)C2=O
Canonical SMILES CACTVS 3.385 CN1C(=O)CN2C(=O)c3n(Cc4cc(F)ccc4C#N)c(nc3N=C12)N5CCC[C@@H](N)C5
Canonical SMILES OpenEye OEToolkits 2.0.4 CN1C(=O)CN2C1=Nc3c(n(c(n3)N4CCC[C@H](C4)N)Cc5cc(ccc5C#N)F)C2=O

IUPAC InChI

InChI=1S/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3/t15-/m1/s1

IUPAC InChI key

KMOYVYIQCXEQDG-OAHLLOKOSA-N
6AJ

wwPDB Information

Atom count

53 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-26

Last modified at

2016-06-03

Status

Released

Obsoleted

Not Assigned