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Summary Geometry Related PDB entries

U28

Summary

Name:	methyl (Z)-4-(1-(3-chlorobenzyl)-4-ethylpiperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
Formula:	C19 H24 Cl N O4
Formal charge:	0
Formula weight:	365.851 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	methyl (~{Z})-4-[1-[(3-chlorophenyl)methyl]-4-ethyl-piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H24ClNO4/c1-3-19(17(23)12-16(22)18(24)25-2)7-9-21(10-8-19)13-14-5-4-6-15(20)11-14/h4-6,11-12,22H,3,7-10,13H2,1-2H3/b16-12-
InChIKey	InChI	1.03	XJCFJTQYBHKWBO-VBKFSLOCSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC1(CCN(CC1)Cc2cccc(Cl)c2)C(=O)/C=C(O)/C(=O)OC
SMILES	CACTVS	3.385	CCC1(CCN(CC1)Cc2cccc(Cl)c2)C(=O)C=C(O)C(=O)OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC1(CCN(CC1)Cc2cccc(c2)Cl)C(=O)/C=C(/C(=O)OC)\O
SMILES	OpenEye OEToolkits	2.0.7	CCC1(CCN(CC1)Cc2cccc(c2)Cl)C(=O)C=C(C(=O)OC)O

246905

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