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Summary Geometry Related PDB entries

QBG

Summary

Name:	4-[5-(2-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}ethoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
Formula:	C28 H25 F O10 S2
Formal charge:	0
Formula weight:	604.621 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[5-(2-{[2-(3-carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}ethoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
OpenEye OEToolkits	2.0.7	4-[5-[2-[[4-fluoranyl-6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzothiophen-5-yl]oxy]ethoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxidanylidene-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(=O)CCC(=O)c1sc2c(c1)cc(c(c2)OC)OCCOc4c(F)c3cc(C(=O)CCC(=O)O)sc3cc4OC
InChI	InChI	1.03	InChI=1S/C28H25FO10S2/c1-36-18-12-21-14(10-23(40-21)16(30)3-5-25(32)33)9-19(18)38-7-8-39-28-20(37-2)13-22-15(27(28)29)11-24(41-22)17(31)4-6-26(34)35/h9-13H,3-8H2,1-2H3,(H,32,33)(H,34,35)
InChIKey	InChI	1.03	TYWKGFXEWNXHOE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2sc(cc2cc1OCCOc3c(F)c4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
SMILES	CACTVS	3.385	COc1cc2sc(cc2cc1OCCOc3c(F)c4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1OCCOc3c(cc4c(c3F)cc(s4)C(=O)CCC(=O)O)OC)cc(s2)C(=O)CCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1OCCOc3c(cc4c(c3F)cc(s4)C(=O)CCC(=O)O)OC)cc(s2)C(=O)CCC(=O)O

222415

数据于2024-07-10公开中

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