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Summary Geometry Related PDB entries

0RT

Summary

Name:	4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
Formula:	C17 H20 F3 N5 S2
Formal charge:	0
Formula weight:	415.499 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
OpenEye OEToolkits	1.7.6	4-[4-(5,5-dimethyl-4H-1,3-thiazol-2-yl)piperazin-1-yl]-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Cc1sc2ncnc(c2c1)N4CCN(C3=NCC(S3)(C)C)CC4
InChI	InChI	1.03	InChI=1S/C17H20F3N5S2/c1-16(2)9-21-15(27-16)25-5-3-24(4-6-25)13-12-7-11(8-17(18,19)20)26-14(12)23-10-22-13/h7,10H,3-6,8-9H2,1-2H3
InChIKey	InChI	1.03	SFDROHXKTATJBI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
SMILES	CACTVS	3.370	CC1(C)CN=C(S1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F)C
SMILES	OpenEye OEToolkits	1.7.6	CC1(CN=C(S1)N2CCN(CC2)c3c4cc(sc4ncn3)CC(F)(F)F)C

218853

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