PRD_002443
Summary
| Name: | SiaLac-amidine-Lys |
| Formula: | C33 H57 N5 O20 S |
| Fomular weight: | 875.892 |
| Component type: | saccharide |
| Polymer sequences: | BGC, GAL, SIA |
| Non-polymer components: | |
| Represented as: | branched |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{S},5~{R},6~{R})-5-acetamido-2-[(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R})-6-[2-[[(5~{S})-5-acetamido-6-azanyl-6-oxidanylidene-hexyl]amino]-2-azanylidene-ethyl]sulfanyl-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H57N5O20S/c1-12(42)37-14(29(35)51)5-3-4-6-36-19(34)11-59-31-24(49)23(48)26(18(10-41)55-31)56-30-25(50)28(22(47)17(9-40)54-30)58-33(32(52)53)7-15(44)20(38-13(2)43)27(57-33)21(46)16(45)8-39/h14-18,20-28,30-31,39-41,44-50H,3-11H2,1-2H3,(H2,34,36)(H2,35,51)(H,37,42)(H,38,43)(H,52,53)/t14-,15-,16+,17+,18+,20+,21+,22-,23+,24+,25+,26+,27+,28-,30-,31-,33-/m0/s1 |
| InChIKey | InChI | 1.06 | OTFKYJJYKVXIFL-RWXQXORKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H](CCCCNC(=N)CS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)C(N)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH](CCCCNC(=N)CS[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O[C]3(C[CH](O)[CH](NC(C)=O)[CH](O3)[CH](O)[CH](O)CO)C(O)=O)[CH]2O)[CH](O)[CH]1O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/CS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)\NCCCC[C@@H](C(=O)N)NC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OC2C(C(OC(C2O)OC3C(OC(C(C3O)O)SCC(=N)NCCCCC(C(=O)N)NC(=O)C)CO)CO)O)O |
