Chemical Components in the PDB

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G02 : Summary

Code

G02

One-letter code

X

Molecule name

4-methyl-3-[(1-methyl-6-pyrazin-2-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-methyl-3-[(1-methyl-6-pyrazin-2-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide

Formula

C25 H19 F3 N8 O

Formal charge

0

Molecular weight

504.467 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cnccn5
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cnccn4)C)C(=O)Nc5cccc(c5)C(F)(F)F
Canonical SMILES CACTVS 3.385 Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cnccn5
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cnccn4)C)C(=O)Nc5cccc(c5)C(F)(F)F

IUPAC InChI

InChI=1S/C25H19F3N8O/c1-14-6-7-15(24(37)32-17-5-3-4-16(11-17)25(26,27)28)10-19(14)33-21-18-12-31-36(2)23(18)35-22(34-21)20-13-29-8-9-30-20/h3-13H,1-2H3,(H,32,37)(H,33,34,35)

IUPAC InChI key

NPNYLZWEJSSGBG-UHFFFAOYSA-N
G02

wwPDB Information

Atom count

56 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-20

Last modified at

2019-08-23

Status

Released

Obsoleted

Not Assigned