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Summary Geometry Related PDB entries

0N8

Summary

Name:	(2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
Formula:	C23 H24 Cl N O4
Formal charge:	0
Formula weight:	413.894 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
OpenEye OEToolkits	1.7.6	(Z)-4-[4-[(4-chlorophenyl)methyl]-1-(phenylmethyl)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/C23H24ClNO4/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/h1-9,14,26H,10-13,15-16H2,(H,28,29)/b20-14-
InChIKey	InChI	1.03	DGJZJCIAWLMRBY-ZHZULCJRSA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)C(/O)=C/C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
SMILES	CACTVS	3.370	OC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)O)O

218500

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