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Summary Geometry Related PDB entries

YNJ

Summary

Name:	7-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}heptanoic acid
Formula:	C25 H34 Cl2 O4
Formal charge:	0
Formula weight:	469.441 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}heptanoic acid
OpenEye OEToolkits	2.0.7	7-[[(2~{S})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]heptanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCCCCCOc1cc2CC(CCCC)(C(=O)c2c(Cl)c1Cl)C1CCCC1
InChI	InChI	1.03	InChI=1S/C25H34Cl2O4/c1-2-3-13-25(18-10-7-8-11-18)16-17-15-19(22(26)23(27)21(17)24(25)30)31-14-9-5-4-6-12-20(28)29/h15,18H,2-14,16H2,1H3,(H,28,29)/t25-/m0/s1
InChIKey	InChI	1.03	FIDRMVPJOHBYQH-VWLOTQADSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC[C@]1(Cc2cc(OCCCCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
SMILES	CACTVS	3.385	CCCC[C]1(Cc2cc(OCCCCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCC[C@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCCCCC(=O)O)C3CCCC3
SMILES	OpenEye OEToolkits	2.0.7	CCCCC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCCCCC(=O)O)C3CCCC3

223790

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