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Summary

Name:	(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrothieno[3,4-d]pyridazin-1-yl)acetic acid
Formula:	C17 H10 F3 N3 O3 S2
Formal charge:	0
Formula weight:	425.405 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrothieno[3,4-d]pyridazin-1-yl)acetic acid
OpenEye OEToolkits	2.0.7	2-[4-oxidanylidene-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC1=NN(Cc2nc3cc(ccc3s2)C(F)(F)F)C(=O)c2cscc21
InChI	InChI	1.06	InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-2-13-12(3-8)21-14(28-13)5-23-16(26)10-7-27-6-9(10)11(22-23)4-15(24)25/h1-3,6-7H,4-5H2,(H,24,25)
InChIKey	InChI	1.06	ORQGHAJIWGGFJK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4cscc14
SMILES	CACTVS	3.385	OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4cscc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(F)(F)F)nc(s2)CN3C(=O)c4cscc4C(=N3)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(F)(F)F)nc(s2)CN3C(=O)c4cscc4C(=N3)CC(=O)O

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