English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

I0N

Summary

Name:	methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(phenylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
Formula:	C24 H26 Cl N O4
Formal charge:	0
Formula weight:	427.921 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H26ClNO4/c1-30-23(29)21(27)15-22(28)24(16-18-7-9-20(25)10-8-18)11-13-26(14-12-24)17-19-5-3-2-4-6-19/h2-10,15,27H,11-14,16-17H2,1H3/b21-15-
InChIKey	InChI	1.03	QGXILXUBWNCVNY-QNGOZBTKSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
SMILES	CACTVS	3.385	COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(cc3)Cl)/O
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)C(=CC(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(cc3)Cl)O

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon