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Summary Geometry Related PDB entries

L9Y

Summary

Name:	4-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}butanoic acid
Formula:	C22 H28 Cl2 O4
Formal charge:	0
Formula weight:	427.361 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}butanoic acid
OpenEye OEToolkits	2.0.7	4-[[(2~{S})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]butanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCCC1(C(c2c(C1)cc(c(c2Cl)Cl)OCCCC(=O)O)=O)C3CCCC3
InChI	InChI	1.03	InChI=1S/C22H28Cl2O4/c1-2-3-10-22(15-7-4-5-8-15)13-14-12-16(28-11-6-9-17(25)26)19(23)20(24)18(14)21(22)27/h12,15H,2-11,13H2,1H3,(H,25,26)/t22-/m0/s1
InChIKey	InChI	1.03	KHKGTPJPBOQECW-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC[C@]1(Cc2cc(OCCCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
SMILES	CACTVS	3.385	CCCC[C]1(Cc2cc(OCCCC(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)OCCCC(=O)O)C3CCCC3
SMILES	OpenEye OEToolkits	2.0.7	CCCCC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCC(=O)O)C3CCCC3

222415

PDB entries from 2024-07-10

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