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

O6C

Summary
Name:1-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
Formula:C22 H34 Cl N3 O3 S2
Formal charge:0
Formula weight:488.107 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits3.1.0.01-[2-(4-chloranylphenoxy)-2-methyl-propanoyl]-~{N}-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C22H34ClN3O3S2/c1-22(2,29-19-7-5-18(23)6-8-19)21(28)26-12-9-17(10-13-26)20(27)24-11-15-30-31-16-14-25(3)4/h5-8,17H,9-16H2,1-4H3,(H,24,27)
InChIKeyInChI1.06AHTLZLMZYZBDHQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)C(C)(C)Oc2ccc(Cl)cc2
SMILESCACTVS3.385CN(C)CCSSCCNC(=O)C1CCN(CC1)C(=O)C(C)(C)Oc2ccc(Cl)cc2
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CC(C)(C(=O)N1CCC(CC1)C(=O)NCCSSCCN(C)C)Oc2ccc(cc2)Cl
SMILESOpenEye OEToolkits3.1.0.0CC(C)(C(=O)N1CCC(CC1)C(=O)NCCSSCCN(C)C)Oc2ccc(cc2)Cl

223532

건을2024-08-07부터공개중

PDB statisticsPDBj update infoContact PDBjnumon