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Summary Geometry Related PDB entries

A1AIL

Summary

Name:	lesinurad
Synonyms:	{[(4M)-5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
Formula:	C17 H14 Br N3 O2 S
Formal charge:	0
Formula weight:	404.281 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{[(4M)-5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
OpenEye OEToolkits	2.0.7	2-[[5-bromanyl-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CSc1nnc(Br)n1c1ccc(C2CC2)c2ccccc12
InChI	InChI	1.06	InChI=1S/C17H14BrN3O2S/c18-16-19-20-17(24-9-15(22)23)21(16)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7-8,10H,5-6,9H2,(H,22,23)
InChIKey	InChI	1.06	FGQFOYHRJSUHMR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CSc1nnc(Br)n1c2ccc(C3CC3)c4ccccc24
SMILES	CACTVS	3.385	OC(=O)CSc1nnc(Br)n1c2ccc(C3CC3)c4ccccc24
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(ccc2n3c(nnc3Br)SCC(=O)O)C4CC4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(ccc2n3c(nnc3Br)SCC(=O)O)C4CC4

250359

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