Chemical Components in the PDB

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R6D : Summary

Code

R6D

One-letter code

X

Molecule name

6-(6-aminopyrazin-2-yl)-N-{4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}imidazo[1,2-a]pyrazin-8-amine

Synonyms

GS-9876

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(6-aminopyrazin-2-yl)-N-{4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}imidazo[1,2-a]pyrazin-8-amine
OpenEye OEToolkits 2.0.7 6-(6-azanylpyrazin-2-yl)-~{N}-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine

Formula

C23 H25 N9 O

Formal charge

0

Molecular weight

443.504 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(nc(c2nccn2c1)Nc5ccc(N3CCN(CC3)C4COC4)cc5)c6cncc(n6)N
SMILES CACTVS 3.385 Nc1cncc(n1)c2cn3ccnc3c(Nc4ccc(cc4)N5CCN(CC5)C6COC6)n2
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1Nc2c3nccn3cc(n2)c4cncc(n4)N)N5CCN(CC5)C6COC6
Canonical SMILES CACTVS 3.385 Nc1cncc(n1)c2cn3ccnc3c(Nc4ccc(cc4)N5CCN(CC5)C6COC6)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1Nc2c3nccn3cc(n2)c4cncc(n4)N)N5CCN(CC5)C6COC6

IUPAC InChI

InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)

IUPAC InChI key

XCIGZBVOUQVIPI-UHFFFAOYSA-N
R6D

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-03

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned