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

DGW

Summary
Name:(5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
Formula:C24 H29 Cl2 N O
Formal charge:0
Formula weight:418.399 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(5S,7S)-7-{[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl}-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
OpenEye OEToolkits1.9.2(5S,7S)-7-[[4-[2,6-bis(chloranyl)phenyl]piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cccc(Cl)c1C2CCN(CC2)CC4CC(O)c3cccc(c3CC4)C
InChIInChI1.03InChI=1S/C24H29Cl2NO/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26/h2-7,17-18,23,28H,8-15H2,1H3/t17-,23-/m0/s1
InChIKeyInChI1.03OHRDCQFCAWLDBP-SBUREZEXSA-N
SMILES_CANONICALCACTVS3.385Cc1cccc2[C@@H](O)C[C@H](CCc12)CN3CC[C@@H](CC3)c4c(Cl)cccc4Cl
SMILESCACTVS3.385Cc1cccc2[CH](O)C[CH](CCc12)CN3CC[CH](CC3)c4c(Cl)cccc4Cl
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1cccc2c1CC[C@@H](C[C@@H]2O)CN3CCC(CC3)c4c(cccc4Cl)Cl
SMILESOpenEye OEToolkits1.9.2Cc1cccc2c1CCC(CC2O)CN3CCC(CC3)c4c(cccc4Cl)Cl

222415

數據於2024-07-10公開中

PDB statisticsPDBj update infoContact PDBjnumon