Chemical Components in the PDB

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FKG : Summary

Code

FKG

One-letter code

X

Molecule name

3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits 2.0.6 3-(hydroxymethyl)-6-methyl-1-[(1~{S})-1-[4-(trifluoromethyl)phenyl]ethyl]-5~{H}-pyrazolo[3,4-d]pyrimidin-4-one

Formula

C16 H15 F3 N4 O2

Formal charge

0

Molecular weight

352.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(nn(C(c1ccc(C(F)(F)F)cc1)C)c3c2C(=O)NC(C)=N3)CO
SMILES CACTVS 3.385 C[CH](n1nc(CO)c2C(=O)NC(=Nc12)C)c3ccc(cc3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CC1=Nc2c(c(nn2C(C)c3ccc(cc3)C(F)(F)F)CO)C(=O)N1
Canonical SMILES CACTVS 3.385 C[C@H](n1nc(CO)c2C(=O)NC(=Nc12)C)c3ccc(cc3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=Nc2c(c(nn2[C@@H](C)c3ccc(cc3)C(F)(F)F)CO)C(=O)N1

IUPAC InChI

InChI=1S/C16H15F3N4O2/c1-8(10-3-5-11(6-4-10)16(17,18)19)23-14-13(12(7-24)22-23)15(25)21-9(2)20-14/h3-6,8,24H,7H2,1-2H3,(H,20,21,25)/t8-/m0/s1

IUPAC InChI key

WOPONWMJGIDXSF-QMMMGPOBSA-N
FKG

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-06

Last modified at

2018-09-14

Status

Released

Obsoleted

Not Assigned