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

Z16

Summary
Name:(1S)-1,5-anhydro-1-(3-chloro-2,5-dihydroxyphenyl)-D-glucitol
Formula:C12 H15 Cl O7
Formal charge:0
Formula weight:306.696 Da
Component type:D-saccharide

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S)-1,5-anhydro-1-(3-chloro-2,5-dihydroxyphenyl)-D-glucitol
OpenEye OEToolkits1.7.0(2S,3R,4R,5S,6R)-2-(3-chloro-2,5-dihydroxy-phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cc(O)cc(c1O)C2OC(CO)C(O)C(O)C2O
SMILES_CANONICALCACTVS3.370OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2cc(O)cc(Cl)c2O
SMILESCACTVS3.370OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2cc(O)cc(Cl)c2O
SMILES_CANONICALOpenEye OEToolkits1.7.0c1c(cc(c(c1[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)Cl)O
SMILESOpenEye OEToolkits1.7.0c1c(cc(c(c1C2C(C(C(C(O2)CO)O)O)O)O)Cl)O
InChIInChI1.03InChI=1S/C12H15ClO7/c13-6-2-4(15)1-5(8(6)16)12-11(19)10(18)9(17)7(3-14)20-12/h1-2,7,9-12,14-19H,3H2/t7-,9-,10+,11-,12+/m1/s1
InChIKeyInChI1.03SCGLZDHCPHCUAO-URYVQPGZSA-N

222415

數據於2024-07-10公開中

PDB statisticsPDBj update infoContact PDBjnumon