Chemical Components in the PDB

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ZG1 : Summary

Code

ZG1

One-letter code

X

Molecule name

1-ethyl-5-[3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{5-[1-ethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl}-1-(pyrrolidin-1-yl)ethanone
OpenEye OEToolkits 1.7.0 2-[5-[1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]-1,2,4-oxadiazol-3-yl]-1-pyrrolidin-1-yl-ethanone

Formula

C21 H27 N7 O3

Formal charge

0

Molecular weight

425.484 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCCC1)Cc2nc(on2)c4c(NC3CCOCC3)c5cnn(c5nc4)CC
SMILES CACTVS 3.370 CCn1ncc2c(NC3CCOCC3)c(cnc12)c4onc(CC(=O)N5CCCC5)n4
SMILES OpenEye OEToolkits 1.7.0 CCn1c2c(cn1)c(c(cn2)c3nc(no3)CC(=O)N4CCCC4)NC5CCOCC5
Canonical SMILES CACTVS 3.370 CCn1ncc2c(NC3CCOCC3)c(cnc12)c4onc(CC(=O)N5CCCC5)n4
Canonical SMILES OpenEye OEToolkits 1.7.0 CCn1c2c(cn1)c(c(cn2)c3nc(no3)CC(=O)N4CCCC4)NC5CCOCC5

IUPAC InChI

InChI=1S/C21H27N7O3/c1-2-28-20-15(13-23-28)19(24-14-5-9-30-10-6-14)16(12-22-20)21-25-17(26-31-21)11-18(29)27-7-3-4-8-27/h12-14H,2-11H2,1H3,(H,22,24)

IUPAC InChI key

WVSSDMGQAQMULY-UHFFFAOYSA-N
ZG1

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-29

Last modified at

2011-07-29

Status

Released

Obsoleted

Not Assigned