English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

QB1

Summary

Name:	4-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-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-[6-(3-{[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-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-5-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)c1sc2c(c1)cc(c(c2)OCCCOc4c(OC)cc3sc(C(=O)CCC(O)=O)cc3c4)OC
InChI	InChI	1.03	InChI=1S/C29H28O10S2/c1-36-20-10-16-12-26(18(30)4-6-28(32)33)41-25(16)15-23(20)39-9-3-8-38-22-11-17-13-27(19(31)5-7-29(34)35)40-24(17)14-21(22)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
InChIKey	InChI	1.03	MOWNOLNTSQPEPP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2sc(cc2cc1OCCCOc3cc4sc(cc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
SMILES	CACTVS	3.385	COc1cc2sc(cc2cc1OCCCOc3cc4sc(cc4cc3OC)C(=O)CCC(O)=O)C(=O)CCC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2cc(sc2cc1OCCCOc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)C(=O)CCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2cc(sc2cc1OCCCOc3cc4cc(sc4cc3OC)C(=O)CCC(=O)O)C(=O)CCC(=O)O

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon