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Summary Geometry Related PDB entries

QAV

Summary

Name:	4,4'-[propane-1,3-diylbis(6-methoxy-1-benzothiene-5,2-diyl)]bis(4-oxobutanoic acid)
Formula:	C29 H28 O8 S2
Formal charge:	0
Formula weight:	568.658 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(CCC(=O)c1sc2cc(OC)c(cc2c1)CCCc4cc3cc(sc3cc4OC)C(CCC(O)=O)=O)=O
InChI	InChI	1.03	InChI=1S/C29H28O8S2/c1-36-22-14-24-18(12-26(38-24)20(30)6-8-28(32)33)10-16(22)4-3-5-17-11-19-13-27(21(31)7-9-29(34)35)39-25(19)15-23(17)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
InChIKey	InChI	1.03	SSYYPCWAUQMVJQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2sc(cc2cc1CCCc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
SMILES	CACTVS	3.385	COc1cc2sc(cc2cc1CCCc3cc4cc(sc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1CCCc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1CCCc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)cc(s2)C(=O)CCC(=O)O

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건을2024-07-10부터공개중

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