Chemical Components in the PDB

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GZO : Summary

Code

GZO

One-letter code

X

Molecule name

methyl ~{N}-[4,6-bis(azanyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl ~{N}-[4,6-bis(azanyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate

Formula

C20 H19 F N8 O2

Formal charge

0

Molecular weight

422.416 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)N(C)c1c(N)nc(nc1N)c2nn(Cc3ccccc3F)c4ncccc24
SMILES OpenEye OEToolkits 2.0.7 CN(c1c(nc(nc1N)c2c3cccnc3n(n2)Cc4ccccc4F)N)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)N(C)c1c(N)nc(nc1N)c2nn(Cc3ccccc3F)c4ncccc24
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(c1c(nc(nc1N)c2c3cccnc3n(n2)Cc4ccccc4F)N)C(=O)OC

IUPAC InChI

InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)

IUPAC InChI key

WXXSNCNJFUAIDG-UHFFFAOYSA-N
GZO

wwPDB Information

Atom count

50 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-15

Last modified at

2021-08-06

Status

Released

Obsoleted

Not Assigned