Chemical Components in the PDB

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G7W : Summary

Code

G7W

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C25 H20 F4 N6 O2

Formal charge

0

Molecular weight

512.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)n1nc(c2ccc(NC(=O)C=CC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2)c4c(N)ncnc14
SMILES OpenEye OEToolkits 2.0.6 CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)C=CC(=O)c4ccc(c(c4)C(F)(F)F)F)c(ncn2)N
Canonical SMILES CACTVS 3.385 CC(C)n1nc(c2ccc(NC(=O)\C=C\C(=O)c3ccc(F)c(c3)C(F)(F)F)cc2)c4c(N)ncnc14
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)n1c2c(c(n1)c3ccc(cc3)NC(=O)/C=C/C(=O)c4ccc(c(c4)C(F)(F)F)F)c(ncn2)N

IUPAC InChI

InChI=1S/C25H20F4N6O2/c1-13(2)35-24-21(23(30)31-12-32-24)22(34-35)14-3-6-16(7-4-14)33-20(37)10-9-19(36)15-5-8-18(26)17(11-15)25(27,28)29/h3-13H,1-2H3,(H,33,37)(H2,30,31,32)/b10-9+

IUPAC InChI key

UNZLHTLRBOOXGC-MDZDMXLPSA-N
G7W

wwPDB Information

Atom count

57 (37 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