SEQ2FUN

BioLiP

PDB CCD ID: NTP
Number of entries in BioLiP: 0
Chemical formula: C36 H60 O55 S9
InChI: 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(85-24(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,37,38)(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,65,66,67)/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
InChIKey: MQLWHPBUPXUQHM-XAYBSJBFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CO[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
CACTVS 3.341CO[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
ACDLabs 10.04O=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
OpenEye OEToolkits 1.5.0COC1C(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
OpenEye OEToolkits 1.5.0CO[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
Name:HEPARIN PENTASACCHARIDE
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).