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Summary Geometry Related PDB entries

DKI

Summary

Name:	5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
Synonyms:	CDK 1/2 INHIBITOR
Formula:	C15 H13 F2 N7 O2 S2
Formal charge:	0
Formula weight:	425.436 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	S=C(n1nc(nc1N)Nc2ccc(cc2)S(=O)(=O)N)Nc3c(F)cccc3F
SMILES_CANONICAL	CACTVS	3.341	Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=S)Nc3c(F)cccc3F
SMILES	CACTVS	3.341	Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=S)Nc3c(F)cccc3F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)F)NC(=S)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(c(c1)F)NC(=S)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	ARIOBGGRZJITQX-UHFFFAOYSA-N

222624

数据于2024-07-17公开中

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