Chemical Components in the PDB

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PDB : Summary

Code

PDB

One-letter code

X

Molecule name

1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,7-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits 1.7.6 1-(2-chlorophenyl)-6-[(2R)-3,3,3-tris(fluoranyl)-2-methyl-propyl]-7H-pyrazolo[3,4-d]pyrimidin-4-one

Formula

C15 H12 Cl F3 N4 O

Formal charge

0

Molecular weight

356.73 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)C(C)CC1=NC(=O)c2c(N1)n(nc2)c3ccccc3Cl
SMILES CACTVS 3.385 C[CH](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.6 CC(CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F
Canonical SMILES CACTVS 3.385 C[C@H](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F

IUPAC InChI

InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m1/s1

IUPAC InChI key

FFPXPXOAFQCNBS-MRVPVSSYSA-N
PDB

wwPDB Information

Atom count

36 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-08

Last modified at

2013-11-05

Status

Released

Obsoleted

Not Assigned