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Summary Geometry Related PDB entries

65Q

Summary

Name:	5-methyl-6-{[3-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
Formula:	C14 H11 F3 N4 O S2
Formal charge:	0
Formula weight:	372.389 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-methyl-6-{[3-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits	2.0.4	5-methyl-6-[3-(trifluoromethyloxy)phenyl]sulfanyl-thieno[2,3-d]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c23sc(Sc1cc(OC(F)(F)F)ccc1)c(c2c(N)nc(n3)N)C
InChI	InChI	1.03	InChI=1S/C14H11F3N4OS2/c1-6-9-10(18)20-13(19)21-11(9)24-12(6)23-8-4-2-3-7(5-8)22-14(15,16)17/h2-5H,1H3,(H4,18,19,20,21)
InChIKey	InChI	1.03	DAABFILHHVUIKM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(Sc2cccc(OC(F)(F)F)c2)sc3nc(N)nc(N)c13
SMILES	CACTVS	3.385	Cc1c(Sc2cccc(OC(F)(F)F)c2)sc3nc(N)nc(N)c13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1c2c(nc(nc2sc1Sc3cccc(c3)OC(F)(F)F)N)N
SMILES	OpenEye OEToolkits	2.0.4	Cc1c2c(nc(nc2sc1Sc3cccc(c3)OC(F)(F)F)N)N

223166

PDB entries from 2024-07-31

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