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

1D4

Summary
Name:CYCLOTRIDECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSIDE
Formula:C21 H41 N O3
Formal charge:0
Formula weight:355.555 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs10.04cyclotridecyl 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranoside
OpenEye OEToolkits1.6.1(2S,3R,4S,6R)-2-cyclotridecyloxy-4-dimethylamino-6-methyl-oxan-3-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O(C1CCCCCCCCCCCC1)C2OC(CC(N(C)C)C2O)C
SMILES_CANONICALCACTVS3.352C[C@@H]1C[C@@H]([C@@H](O)[C@@H](O1)OC2CCCCCCCCCCCC2)N(C)C
SMILESCACTVS3.352C[CH]1C[CH]([CH](O)[CH](O1)OC2CCCCCCCCCCCC2)N(C)C
SMILES_CANONICALOpenEye OEToolkits1.6.1C[C@@H]1C[C@@H]([C@H]([C@@H](O1)OC2CCCCCCCCCCCC2)O)N(C)C
SMILESOpenEye OEToolkits1.6.1CC1CC(C(C(O1)OC2CCCCCCCCCCCC2)O)N(C)C
InChIInChI1.03InChI=1S/C21H41NO3/c1-17-16-19(22(2)3)20(23)21(24-17)25-18-14-12-10-8-6-4-5-7-9-11-13-15-18/h17-21,23H,4-16H2,1-3H3/t17-,19+,20-,21+/m1/s1
InChIKeyInChI1.03LWQXCAWVTFBYID-PMXSJFBMSA-N

226262

PDB entries from 2024-10-16

PDB statisticsPDBj update infoContact PDBjnumon