Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

CG9 : Summary

Code

CG9

One-letter code

X

Molecule name

6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(1H-indazol-6-yl)-N-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyrazin-8-amine
OpenEye OEToolkits 1.7.6 6-(1H-indazol-6-yl)-N-(4-morpholin-4-ylphenyl)imidazo[1,2-a]pyrazin-8-amine

Formula

C23 H21 N7 O

Formal charge

0

Molecular weight

411.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2cc1ccc(cc1n2)c4nc(c3nccn3c4)Nc6ccc(N5CCOCC5)cc6
SMILES CACTVS 3.385 C1CN(CCO1)c2ccc(Nc3nc(cn4ccnc34)c5ccc6cn[nH]c6c5)cc2
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1Nc2c3nccn3cc(n2)c4ccc5cn[nH]c5c4)N6CCOCC6
Canonical SMILES CACTVS 3.385 C1CN(CCO1)c2ccc(Nc3nc(cn4ccnc34)c5ccc6cn[nH]c6c5)cc2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1Nc2c3nccn3cc(n2)c4ccc5cn[nH]c5c4)N6CCOCC6

IUPAC InChI

InChI=1S/C23H21N7O/c1-2-17-14-25-28-20(17)13-16(1)21-15-30-8-7-24-23(30)22(27-21)26-18-3-5-19(6-4-18)29-9-11-31-12-10-29/h1-8,13-15H,9-12H2,(H,25,28)(H,26,27)

IUPAC InChI key

XSMSNFMDVXXHGJ-UHFFFAOYSA-N
CG9

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-19

Last modified at

2014-04-18

Status

Released

Obsoleted

Not Assigned