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Summary Geometry Related PDB entries

QBD

Summary

Name:	4-(6-{3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl}-5-methoxy-1-benzothiophen-2-yl)-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-(6-{3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl}-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
OpenEye OEToolkits	2.0.7	4-[5-methoxy-6-[3-[6-methoxy-2-(4-oxidanyl-4-oxidanylidene-butanoyl)-1-benzothiophen-4-yl]propyl]-1-benzothiophen-2-yl]-4-oxidanylidene-butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC(CCC(=O)c1sc2c(c1)cc(c(c2)CCCc4c3cc(C(CCC(=O)O)=O)sc3cc(c4)OC)OC)=O
InChI	InChI	1.03	InChI=1S/C29H28O8S2/c1-36-19-10-16(20-15-27(39-25(20)14-19)22(31)7-9-29(34)35)4-3-5-17-12-24-18(11-23(17)37-2)13-26(38-24)21(30)6-8-28(32)33/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
InChIKey	InChI	1.03	FAUOOVCIHNKOFE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(CCCc2cc3sc(cc3cc2OC)C(=O)CCC(O)=O)c4cc(sc4c1)C(=O)CCC(O)=O
SMILES	CACTVS	3.385	COc1cc(CCCc2cc3sc(cc3cc2OC)C(=O)CCC(O)=O)c4cc(sc4c1)C(=O)CCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc(c2cc(sc2c1)C(=O)CCC(=O)O)CCCc3cc4c(cc3OC)cc(s4)C(=O)CCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(c2cc(sc2c1)C(=O)CCC(=O)O)CCCc3cc4c(cc3OC)cc(s4)C(=O)CCC(=O)O

222415

数据于2024-07-10公开中

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