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Summary Geometry Related PDB entries

KLX

Summary

Name:	(1R,2S,4S)-2-[(3-chlorophenoxy)methyl]-4-phenoxycyclohexane-1-carboxylic acid
Formula:	C20 H21 Cl O4
Formal charge:	0
Formula weight:	360.831 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1R,2S,4S)-2-[(3-chlorophenoxy)methyl]-4-phenoxycyclohexane-1-carboxylic acid
OpenEye OEToolkits	2.0.7	(1~{R},2~{S},4~{S})-2-[(3-chloranylphenoxy)methyl]-4-phenoxy-cyclohexane-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)OCC1CC(Oc2ccccc2)CCC1C(=O)O
InChI	InChI	1.06	InChI=1S/C20H21ClO4/c21-15-5-4-8-17(12-15)24-13-14-11-18(9-10-19(14)20(22)23)25-16-6-2-1-3-7-16/h1-8,12,14,18-19H,9-11,13H2,(H,22,23)/t14-,18+,19-/m1/s1
InChIKey	InChI	1.06	IIMAZIDTCFIPHU-MDASCCDHSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@H]1CC[C@@H](C[C@@H]1COc2cccc(Cl)c2)Oc3ccccc3
SMILES	CACTVS	3.385	OC(=O)[CH]1CC[CH](C[CH]1COc2cccc(Cl)c2)Oc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)O[C@H]2CC[C@H]([C@H](C2)COc3cccc(c3)Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)OC2CCC(C(C2)COc3cccc(c3)Cl)C(=O)O

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