PRD_900028
Summary
| Name: | TRISULFOAMINO HEPARIN PENTASACCHARIDE |
| Formula: | C31 H53 N3 O49 S8 |
| Fomular weight: | 1508.263 |
| Component type: | saccharide |
| Polymer sequences: | ZDO, IDS, SUS, BDP, SGN |
| Non-polymer components: | |
| BIRD class: | Anticoagulant |
| Represented as: | branched |
| Description: | oligosaccharide |
| Program | Version | Name |
| ACDLabs | 10.04 | methyl 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-beta-D-glucopyranuronosyl-(1->4)-2-deoxy-3,6-di-O-sulfo-2 -(sulfoamino)-alpha-D-glucopyranosyl-(1->4)-2-O-sulfo-alpha-L-idopyranuronosyl-(1->4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-a lpha-D-glucopyranoside |
| OpenEye OEToolkits | 1.5.0 | (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5- (sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxy-oxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3 -yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-oxane-2-carboxyli c acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)NC5C(O)C(O)C(OC5OC1C(O)C(O)C(OC1C(=O)O)OC4C(OC(OC3C(O)C(OS(=O)(=O)O)C(OC2C(O)C(NS(=O)(=O)O)C(OC)OC2COS(=O)(=O )O)OC3C(=O)O)C(NS(=O)(=O)O)C4OS(=O)(=O)O)COS(=O)(=O)O)COS(=O)(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | 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](O)[C@H](O)[C@H]5N[S](O)(=O)=O)[C@H](O)[C@H]4O)C(O)=O)[C@H](O[S](O)(=O)=O)[C@H]3N[S](O )(=O)=O)[C@H](O)[C@H]2O[S](O)(=O)=O)C(O)=O)[C@H](O)[C@H]1N[S](O)(=O)=O |
| SMILES | CACTVS | 3.341 | CO[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](O)[CH](O)[CH]5N[S](O)(=O)=O)[CH](O)[CH]4O)C(O)=O)[CH](O[S](O)(=O)=O)[CH]3N[S](O)(=O)=O)[CH](O)[CH]2O[S](O)(= O)=O)C(O)=O)[CH](O)[CH]1N[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@ @H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O )O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COC1C(C(C(C(O1)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)COS(=O)(=O)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)COS(=O)( =O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C31H53N3O49S8/c1-69-27-9(33-85(48,49)50)13(37)17(6(74-27)3-71-88(57,58)59)76-31-22(83-91(66,67)68)16(40)21(24( 81-31)26(43)44)79-29-10(34-86(51,52)53)19(82-90(63,64)65)18(7(75-29)4-72-89(60,61)62)77-30-15(39)14(38)20(23(80-30)25(41 )42)78-28-8(32-84(45,46)47)12(36)11(35)5(73-28)2-70-87(54,55)56/h5-24,27-40H,2-4H2,1H3,(H,41,42)(H,43,44)(H,45,46,47)(H, 48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15 -,16+,17-,18-,19-,20+,21+,22-,23+,24-,27+,28-,29-,30-,31-/m1/s1 |
| InChIKey | InChI | 1.03 | KANJSNBRCNMZMV-ABRZTLGGSA-N |
