Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

I27

Summary
Name:methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
Formula:C24 H25 Cl2 N O4
Formal charge:0
Formula weight:462.366 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7methyl (~{Z})-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C24H25Cl2NO4/c1-31-23(30)21(28)14-22(29)24(15-17-5-7-19(25)8-6-17)9-11-27(12-10-24)16-18-3-2-4-20(26)13-18/h2-8,13-14,28H,9-12,15-16H2,1H3/b21-14-
InChIKeyInChI1.03GMZJWPXYPZTVQT-STZFKDTASA-N
SMILES_CANONICALCACTVS3.385COC(=O)/C(O)=C/C(=O)C1(CCN(CC1)Cc2cccc(Cl)c2)Cc3ccc(Cl)cc3
SMILESCACTVS3.385COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(Cl)c2)Cc3ccc(Cl)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.7COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2cccc(c2)Cl)Cc3ccc(cc3)Cl)/O
SMILESOpenEye OEToolkits2.0.7COC(=O)C(=CC(=O)C1(CCN(CC1)Cc2cccc(c2)Cl)Cc3ccc(cc3)Cl)O

222415

數據於2024-07-10公開中

PDB statisticsPDBj update infoContact PDBjnumon