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Summary Geometry Related PDB entries

QBA

Summary

Name:	4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid)
Formula:	C29 H28 O10 S2
Formal charge:	0
Formula weight:	600.657 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid)
OpenEye OEToolkits	2.0.7	4-[5-methoxy-6-[3-[[5-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzothiophen-6-yl]oxy]propoxy]-1-benzothiophen-2-yl]-4-oxidanylidene-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC(=O)c1cc2c(s1)cc(c(c2)OC)OCCCOc3c(cc4c(c3)sc(C(=O)CCC(O)=O)c4)OC
InChI	InChI	1.03	InChI=1S/C29H28O10S2/c1-36-20-10-16-12-26(18(30)4-6-28(32)33)40-24(16)14-22(20)38-8-3-9-39-23-15-25-17(11-21(23)37-2)13-27(41-25)19(31)5-7-29(34)35/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
InChIKey	InChI	1.03	HFISEICXICVHGH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2cc(sc2cc1OCCCOc3cc4sc(cc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
SMILES	CACTVS	3.385	COc1cc2cc(sc2cc1OCCCOc3cc4sc(cc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2cc(sc2cc1OCCCOc3cc4c(cc3OC)cc(s4)C(=O)CCC(=O)O)C(=O)CCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2cc(sc2cc1OCCCOc3cc4c(cc3OC)cc(s4)C(=O)CCC(=O)O)C(=O)CCC(=O)O

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數據於2024-07-17公開中

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