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Summary Geometry Related PDB entries

67J

Summary

Name:	N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
Formula:	C18 H15 F4 N3 O2 S
Formal charge:	0
Formula weight:	413.389 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-ethyl-7-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
OpenEye OEToolkits	2.0.4	~{N}-ethyl-7-[[2-fluoranyl-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(C1=C(C)SC=2N1C(=O)C=C(N=2)Cc3cccc(c3F)C(F)(F)F)NCC
InChI	InChI	1.03	InChI=1S/C18H15F4N3O2S/c1-3-23-16(27)15-9(2)28-17-24-11(8-13(26)25(15)17)7-10-5-4-6-12(14(10)19)18(20,21)22/h4-6,8H,3,7H2,1-2H3,(H,23,27)
InChIKey	InChI	1.03	ZBZNBRLJRWPWRY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNC(=O)C1=C(C)SC2=NC(=CC(=O)N12)Cc3cccc(c3F)C(F)(F)F
SMILES	CACTVS	3.385	CCNC(=O)C1=C(C)SC2=NC(=CC(=O)N12)Cc3cccc(c3F)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCNC(=O)C1=C(SC2=NC(=CC(=O)N12)Cc3cccc(c3F)C(F)(F)F)C
SMILES	OpenEye OEToolkits	2.0.4	CCNC(=O)C1=C(SC2=NC(=CC(=O)N12)Cc3cccc(c3F)C(F)(F)F)C

221716

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