Chemical Components in the PDB

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1G0 : Summary

Code

1G0

One-letter code

X

Molecule name

cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol

Systematic names

ProgramVersionName
ACDLabs 12.01 cis-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutanol
OpenEye OEToolkits 1.7.6 3-[8-azanyl-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol

Formula

C22 H20 N4 O2

Formal charge

0

Molecular weight

372.42 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1ccn2c(c1N)c(nc2C3CC(O)C3)c5ccc(Oc4ccccc4)cc5
SMILES CACTVS 3.370 Nc1nccn2c(nc(c3ccc(Oc4ccccc4)cc3)c12)[CH]5C[CH](O)C5
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Oc2ccc(cc2)c3c4c(nccn4c(n3)C5CC(C5)O)N
Canonical SMILES CACTVS 3.370 Nc1nccn2c(nc(c3ccc(Oc4ccccc4)cc3)c12)[C@@H]5C[C@H](O)C5
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)Oc2ccc(cc2)c3c4c(nccn4c(n3)C5CC(C5)O)N

IUPAC InChI

InChI=1S/C22H20N4O2/c23-21-20-19(25-22(15-12-16(27)13-15)26(20)11-10-24-21)14-6-8-18(9-7-14)28-17-4-2-1-3-5-17/h1-11,15-16,27H,12-13H2,(H2,23,24)/t15-,16+

IUPAC InChI key

SAFIVUCEBPHLEO-IYBDPMFKSA-N
1G0

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-22

Last modified at

2013-01-25

Status

Released

Obsoleted

Not Assigned