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Summary Geometry Related PDB entries

EZC

Summary

Name:	2-[[(2~{R})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid
Formula:	C20 H24 Cl2 O4
Formal charge:	0
Formula weight:	399.308 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[[(2~{R})-2-butyl-6,7-bis(chloranyl)-2-cyclopentyl-1-oxidanylidene-3~{H}-inden-5-yl]oxy]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H24Cl2O4/c1-2-3-8-20(13-6-4-5-7-13)10-12-9-14(26-11-15(23)24)17(21)18(22)16(12)19(20)25/h9,13H,2-8,10-11H2,1H3,(H,23,24)/t20-/m1/s1
InChIKey	InChI	1.03	YAWWQIFONIPBKT-HXUWFJFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC[C@@]1(Cc2cc(OCC(O)=O)c(Cl)c(Cl)c2C1=O)C3CCCC3
SMILES	CACTVS	3.385	CCCC[C]1(Cc2cc(OCC(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)OCC(=O)O)C3CCCC3
SMILES	OpenEye OEToolkits	2.0.7	CCCCC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCC(=O)O)C3CCCC3

222624

數據於2024-07-17公開中

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