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

KD3

Summary
Name:3-deoxy-beta-D-manno-oct-2-ulopyranosonic acid
Formula:C8 H14 O8
Formal charge:0
Formula weight:238.192 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-deoxy-beta-D-manno-oct-2-ulopyranosonic acid
OpenEye OEToolkits2.0.7(2~{S},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2,4,5-tris(oxidanyl)oxane-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01OC(=O)C1(O)CC(O)C(O)C(O1)C(O)CO
InChIInChI1.06InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/t3-,4-,5-,6-,8+/m1/s1
InChIKeyInChI1.06NNLZBVFSCVTSLA-FBXMPTEYSA-N
SMILES_CANONICALCACTVS3.385OC[C@@H](O)[C@H]1O[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O
SMILESCACTVS3.385OC[CH](O)[CH]1O[C](O)(C[CH](O)[CH]1O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.7C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)O)O)[C@@H](CO)O)O)O
SMILESOpenEye OEToolkits2.0.7C1C(C(C(OC1(C(=O)O)O)C(CO)O)O)O

221051

PDB entries from 2024-06-12

PDB statisticsPDBj update infoContact PDBjnumon