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Summary Geometry Related PDB entries

67H

Summary

Name:	7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
Formula:	C18 H19 F N4 O2 S
Formal charge:	0
Formula weight:	374.432 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-{[ethyl(4-fluorophenyl)amino]methyl}-N,2-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
OpenEye OEToolkits	2.0.4	7-[[ethyl-(4-fluorophenyl)amino]methyl]-~{N},2-dimethyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C2=CC(=O)N1C(=C(C)SC1=N2)C(=O)NC)N(CC)c3ccc(cc3)F
InChI	InChI	1.03	InChI=1S/C18H19FN4O2S/c1-4-22(14-7-5-12(19)6-8-14)10-13-9-15(24)23-16(17(25)20-3)11(2)26-18(23)21-13/h5-9H,4,10H2,1-3H3,(H,20,25)
InChIKey	InChI	1.03	QUGAOEHDZBIECQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC1=CC(=O)N2C(=N1)SC(=C2C(=O)NC)C)c3ccc(F)cc3
SMILES	CACTVS	3.385	CCN(CC1=CC(=O)N2C(=N1)SC(=C2C(=O)NC)C)c3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCN(CC1=CC(=O)N2C(=C(SC2=N1)C)C(=O)NC)c3ccc(cc3)F
SMILES	OpenEye OEToolkits	2.0.4	CCN(CC1=CC(=O)N2C(=C(SC2=N1)C)C(=O)NC)c3ccc(cc3)F

221716

PDB entries from 2024-06-26

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