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Summary Geometry Related PDB entries

A1JA0

Summary

Name:	4-[6-methoxy-5-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzothiophen-5-yl]sulfanylmethylsulfanyl]-1-benzothiophen-2-yl]-4-oxidanylidene-butanoic acid
Formula:	C27 H24 O8 S4
Formal charge:	0
Formula weight:	604.735 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[6-methoxy-5-[[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzothiophen-5-yl]sulfanylmethylsulfanyl]-1-benzothiophen-2-yl]-4-oxidanylidene-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H24O8S4/c1-34-18-11-20-14(7-22(38-20)16(28)3-5-26(30)31)9-24(18)36-13-37-25-10-15-8-23(17(29)4-6-27(32)33)39-21(15)12-19(25)35-2/h7-12H,3-6,13H2,1-2H3,(H,30,31)(H,32,33)
InChIKey	InChI	1.06	NGJBOFBFUVNHEM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2sc(cc2cc1SCSc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
SMILES	CACTVS	3.385	COc1cc2sc(cc2cc1SCSc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1SCSc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1SCSc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O

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