Chemical Components in the PDB

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G7T : Summary

Code

G7T

One-letter code

X

Molecule name

~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-butanamide

Formula

C26 H24 F4 N6 O2

Formal charge

0

Molecular weight

528.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)n1nc(c2ccc(NC(=O)CCC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2C)c4c(N)ncnc14
SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ccc1c2c3c(ncnc3n(n2)C(C)C)N)NC(=O)CCC(=O)c4ccc(c(c4)C(F)(F)F)F
Canonical SMILES CACTVS 3.385 CC(C)n1nc(c2ccc(NC(=O)CCC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2C)c4c(N)ncnc14
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(ccc1c2c3c(ncnc3n(n2)C(C)C)N)NC(=O)CCC(=O)c4ccc(c(c4)C(F)(F)F)F

IUPAC InChI

InChI=1S/C26H24F4N6O2/c1-13(2)36-25-22(24(31)32-12-33-25)23(35-36)17-6-5-16(10-14(17)3)34-21(38)9-8-20(37)15-4-7-19(27)18(11-15)26(28,29)30/h4-7,10-13H,8-9H2,1-3H3,(H,34,38)(H2,31,32,33)

IUPAC InChI key

QTIJDEKGLBXUPB-UHFFFAOYSA-N
G7T

wwPDB Information

Atom count

62 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-04

Last modified at

2018-09-28

Status

Released

Obsoleted

Not Assigned