Chemical Components in the PDB

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DKI : Summary

Code

DKI

One-letter code

X

Molecule name

5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE

Synonyms

CDK 1/2 INHIBITOR

Systematic names

ProgramVersionName
ACDLabs 10.04 5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbothioamide
OpenEye OEToolkits 1.5.0 5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1,2,4-triazole-1-carbothioamide

Formula

C15 H13 F2 N7 O2 S2

Formal charge

0

Molecular weight

425.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S=C(n1nc(nc1N)Nc2ccc(cc2)S(=O)(=O)N)Nc3c(F)cccc3F
SMILES CACTVS 3.341 Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=S)Nc3c(F)cccc3F
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)F)NC(=S)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
Canonical SMILES CACTVS 3.341 Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=S)Nc3c(F)cccc3F
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)F)NC(=S)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F

IUPAC InChI

InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)

IUPAC InChI key

ARIOBGGRZJITQX-UHFFFAOYSA-N
DKI

wwPDB Information

Atom count

41 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned