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Summary Geometry Related PDB entries

11I

Summary

Name:	methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-methylbenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
Formula:	C25 H28 Cl N O4
Formal charge:	0
Formula weight:	441.947 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H28ClNO4/c1-18-5-3-4-6-20(18)17-27-13-11-25(12-14-27,16-19-7-9-21(26)10-8-19)23(29)15-22(28)24(30)31-2/h3-10,15,28H,11-14,16-17H2,1-2H3/b22-15-
InChIKey	InChI	1.03	PZKMJGGFECCDNI-JCMHNJIXSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)Cc2ccccc2C)Cc3ccc(Cl)cc3
SMILES	CACTVS	3.385	COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2C)Cc3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccccc1CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)OC)\O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccccc1CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)OC)O

222415

数据于2024-07-10公开中

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