PRD_900031

heparin pentasaccharide

Created: 2020-05-08
Last modified:  2020-07-29

PRD_900031 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1E03.

Chemical Details

Formal Charge0
Atom Count160
Chiral Atom Count25
Bond Count164
Aromatic Bond Count0
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Chemical Component Summary

Nameheparin pentasaccharide
Systematic Name (OpenEye OEToolkits)(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfoo xy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S, 5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dimethoxy-oxane-2-carboxylic acid
FormulaC36 H60 O55 S9
Molecular Weight1,661.414
TypeSACCHARIDE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=S(=O)(OC5C(OC)C(OC)C(OC5OC1C(OC)C(OC)C(OC1C(=O)O)OC4C(OC(OC3C(OC)C(OS(=O)(=O)O)C(OC2C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OC) OC2COS(=O)(=O)O)OC3C(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O)O
SMILESCACTVS3.341CO[CH]1O[CH](CO[S](O)(=O)=O)[CH](O[CH]2O[CH]([CH](O[CH]3O[CH](CO[S](O)(=O)=O)[CH](O[CH]4O[CH]([CH](O[CH]5O[CH](CO[S](O) (=O)=O)[CH](OC)[CH](OC)[CH]5O[S](O)(=O)=O)[CH](OC)[CH]4OC)C(O)=O)[CH](O[S](O)(=O)=O)[CH]3O[S](O)(=O)=O)[CH](OC)[CH]2O[S] (O)(=O)=O)C(O)=O)[CH](O[S](O)(=O)=O)[CH]1O[S](O)(=O)=O
SMILESOpenEye OEToolkits1.5.0COC1C(OC(C(C1OC)OS(=O)(=O)O)OC2C(C(C(OC2C(=O)O)OC3C(OC(C(C3OS(=O)(=O)O)OS(=O)(=O)O)OC4C(C(C(OC4C(=O)O)OC5C(OC(C(C5OS(=O )(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O
Canonical SMILESCACTVS3.341 CO[C@H]1O[C@H](CO[S](O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](CO[S](O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O [C@H]5O[C@H](CO[S](O)(=O)=O)[C@@H](OC)[C@H](OC)[C@H]5O[S](O)(=O)=O)[C@H](OC)[C@H]4OC)C(O)=O)[C@H](O[S](O)(=O)=O)[C@H]3O[ S](O)(=O)=O)[C@H](OC)[C@H]2O[S](O)(=O)=O)C(O)=O)[C@H](O[S](O)(=O)=O)[C@H]1O[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@ H]([C@H]3OS(=O)(=O)O)OS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@H]4C(=O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OS(=O)(=O)O )OS(=O)(=O)O)OC)COS(=O)(=O)O)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O
InChIInChI1.03 InChI=1S/C36H60O55S9/c1-68-13-10(7-74-92(41,42)43)78-34(26(16(13)69-2)88-97(56,57)58)82-19-17(70-3)25(72-5)33(84-23(19) 30(37)38)80-15-12(9-76-94(47,48)49)79-35(29(91-100(65,66)67)22(15)87-96(53,54)55)83-20-18(71-4)27(89-98(59,60)61)36(85-2 4(20)31(39)40)81-14-11(8-75-93(44,45)46)77-32(73-6)28(90-99(62,63)64)21(14)86-95(50,51)52/h10-29,32-36H,7-9H2,1-6H3,(H,3 7,38)(H,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,6 7)/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-,27-,28-,29-,32+,33-,34-,35-,36-/m1/s1
InChIKeyInChI1.03 MQLWHPBUPXUQHM-XAYBSJBFSA-N

Related Resource References

Resource NameReference
PubChem 444410