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Summary Geometry Related PDB entries

SL6

Summary

Name:	(Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid
Formula:	C23 H30 Cl N O4
Formal charge:	0
Formula weight:	419.942 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2Z)-4-[4-(4-chlorobenzyl)-1-(cyclohexylmethyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
OpenEye OEToolkits	1.9.2	(Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(\O)=C\C(=O)C2(CCN(CC1CCCCC1)CC2)Cc3ccc(Cl)cc3
InChI	InChI	1.03	InChI=1S/C23H30ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h6-9,14,18,26H,1-5,10-13,15-16H2,(H,28,29)/b20-14-
InChIKey	InChI	1.03	XWMHHMXKNMXGDP-ZHZULCJRSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C(/O)=C/C(=O)C1(CCN(CC1)CC2CCCCC2)Cc3ccc(Cl)cc3
SMILES	CACTVS	3.385	OC(=O)C(O)=CC(=O)C1(CCN(CC1)CC2CCCCC2)Cc3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1CC2(CCN(CC2)CC3CCCCC3)C(=O)/C=C(/C(=O)O)\O)Cl
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1CC2(CCN(CC2)CC3CCCCC3)C(=O)C=C(C(=O)O)O)Cl

218853

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