Chemical Components in the PDB

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T7I : Summary

Code

T7I

One-letter code

X

Molecule name

3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one

Formula

C19 H12 F3 N3 O

Formal charge

0

Molecular weight

355.313 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)C1=C(c2ccccc2)C3=NC(=CC(=O)N3N1)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=CC(=O)N3C(=N2)C(=C(N3)C(F)(F)F)c4ccccc4
Canonical SMILES CACTVS 3.385 FC(F)(F)C1=C(c2ccccc2)C3=NC(=CC(=O)N3N1)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C2=CC(=O)N3C(=N2)C(=C(N3)C(F)(F)F)c4ccccc4

IUPAC InChI

InChI=1S/C19H12F3N3O/c20-19(21,22)17-16(13-9-5-2-6-10-13)18-23-14(11-15(26)25(18)24-17)12-7-3-1-4-8-12/h1-11,24H

IUPAC InChI key

OOAHQJLYDSAULT-UHFFFAOYSA-N
T7I

wwPDB Information

Atom count

38 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-22

Last modified at

2023-01-27

Status

Released

Obsoleted

Not Assigned