Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QKM : Summary

Code

QKM

One-letter code

X

Molecule name

4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{2-[(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl}benzonitrile
OpenEye OEToolkits 2.0.7 4-[2-[(2~{R},3~{R})-3-[2,5-bis(fluoranyl)phenyl]-3-oxidanyl-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,3-thiazol-4-yl]benzenecarbonitrile

Formula

C22 H17 F2 N5 O S

Formal charge

0

Molecular weight

437.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C(c1c(ccc(c1)F)F)(Cn2ncnc2)O)c4nc(c3ccc(cc3)C#N)cs4
SMILES CACTVS 3.385 C[CH](c1scc(n1)c2ccc(cc2)C#N)[C](O)(Cn3cncn3)c4cc(F)ccc4F
SMILES OpenEye OEToolkits 2.0.7 CC(c1nc(cs1)c2ccc(cc2)C#N)C(Cn3cncn3)(c4cc(ccc4F)F)O
Canonical SMILES CACTVS 3.385 C[C@@H](c1scc(n1)c2ccc(cc2)C#N)[C@](O)(Cn3cncn3)c4cc(F)ccc4F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](c1nc(cs1)c2ccc(cc2)C#N)[C@](Cn3cncn3)(c4cc(ccc4F)F)O

IUPAC InChI

InChI=1S/C22H17F2N5OS/c1-14(21-28-20(10-31-21)16-4-2-15(9-25)3-5-16)22(30,11-29-13-26-12-27-29)18-8-17(23)6-7-19(18)24/h2-8,10,12-14,30H,11H2,1H3/t14-,22+/m0/s1

IUPAC InChI key

DDFOUSQFMYRUQK-RCDICMHDSA-N
QKM

wwPDB Information

Atom count

48 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-07

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned