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Summary Geometry Related PDB entries

63Y

Summary

Name:	5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine
Formula:	C13 H9 F3 N4 S2
Formal charge:	0
Formula weight:	342.363 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits	2.0.4	5-methyl-6-[2,3,4-tris(fluoranyl)phenyl]sulfanyl-thieno[2,3-d]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c23sc(Sc1c(F)c(F)c(F)cc1)c(c2c(N)nc(n3)N)C
InChI	InChI	1.03	InChI=1S/C13H9F3N4S2/c1-4-7-10(17)19-13(18)20-11(7)22-12(4)21-6-3-2-5(14)8(15)9(6)16/h2-3H,1H3,(H4,17,18,19,20)
InChIKey	InChI	1.03	HOYROOKWEBIDCA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(Sc2ccc(F)c(F)c2F)sc3nc(N)nc(N)c13
SMILES	CACTVS	3.385	Cc1c(Sc2ccc(F)c(F)c2F)sc3nc(N)nc(N)c13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1c2c(nc(nc2sc1Sc3ccc(c(c3F)F)F)N)N
SMILES	OpenEye OEToolkits	2.0.4	Cc1c2c(nc(nc2sc1Sc3ccc(c(c3F)F)F)N)N

248335

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