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Summary Geometry Related PDB entries

IA3

Summary

Name:	methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-fluorobenzyl)piperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
Formula:	C24 H25 Cl F N O4
Formal charge:	0
Formula weight:	445.911 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H25ClFNO4/c1-31-23(30)21(28)14-22(29)24(15-17-6-8-19(25)9-7-17)10-12-27(13-11-24)16-18-4-2-3-5-20(18)26/h2-9,14,28H,10-13,15-16H2,1H3/b21-14-
InChIKey	InChI	1.03	OJDSGFRNRSWSOM-STZFKDTASA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)Cc2ccccc2F)Cc3ccc(Cl)cc3
SMILES	CACTVS	3.385	COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2F)Cc3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2ccccc2F)Cc3ccc(cc3)Cl)/O
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)C(=CC(=O)C1(CCN(CC1)Cc2ccccc2F)Cc3ccc(cc3)Cl)O

222415

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