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Summary Geometry Related PDB entries

XXQ

Summary

Name:	(8-oxo-7-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic acid
Formula:	C17 H10 F3 N5 O3 S
Formal charge:	0
Formula weight:	421.353 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8-oxo-7-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-7,8-dihydropyrazino[2,3-d]pyridazin-5-yl)acetic acid
OpenEye OEToolkits	2.0.7	2-[5-oxidanylidene-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-8-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)c2nccnc21
InChI	InChI	1.06	InChI=1S/C17H10F3N5O3S/c18-17(19,20)8-1-2-11-9(5-8)23-12(29-11)7-25-16(28)15-14(21-3-4-22-15)10(24-25)6-13(26)27/h1-5H,6-7H2,(H,26,27)
InChIKey	InChI	1.06	YRGPAXAVTDMKDK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4nccnc14
SMILES	CACTVS	3.385	OC(=O)CC1=NN(Cc2sc3ccc(cc3n2)C(F)(F)F)C(=O)c4nccnc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(F)(F)F)nc(s2)CN3C(=O)c4c(nccn4)C(=N3)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1C(F)(F)F)nc(s2)CN3C(=O)c4c(nccn4)C(=N3)CC(=O)O

221371

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