Chemical Components in the PDB

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FKV : Summary

Code

FKV

One-letter code

X

Molecule name

3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
OpenEye OEToolkits 2.0.6 1-[(1~{S})-1-[4-(trifluoromethyl)phenyl]ethyl]-3-[2,2,2-tris(fluoranyl)ethyl]-7~{H}-pyrazolo[3,4-d]pyrimidine-4,6-dione

Formula

C16 H12 F6 N4 O2

Formal charge

0

Molecular weight

406.282 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(nn(C(c1ccc(C(F)(F)F)cc1)C)c3c2C(=O)NC(N3)=O)CC(F)(F)F
SMILES CACTVS 3.385 C[CH](n1nc(CC(F)(F)F)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccc(cc1)C(F)(F)F)n2c3c(c(n2)CC(F)(F)F)C(=O)NC(=O)N3
Canonical SMILES CACTVS 3.385 C[C@H](n1nc(CC(F)(F)F)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](c1ccc(cc1)C(F)(F)F)n2c3c(c(n2)CC(F)(F)F)C(=O)NC(=O)N3

IUPAC InChI

InChI=1S/C16H12F6N4O2/c1-7(8-2-4-9(5-3-8)16(20,21)22)26-12-11(13(27)24-14(28)23-12)10(25-26)6-15(17,18)19/h2-5,7H,6H2,1H3,(H2,23,24,27,28)/t7-/m0/s1

IUPAC InChI key

OQMRFLKHFNZIRH-ZETCQYMHSA-N
FKV

wwPDB Information

Atom count

40 (28 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