G0B
Summary
| Name: | (1S,2R,3S,4R,6S)-4,6-bis{[amino(iminio)methyl]amino}-2-{[3-O-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranosyl)-beta-D-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranoside |
| Formula: | C29 H64 N18 O13 |
| Formal charge: | 6 |
| Formula weight: | 872.931 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2R,3S,4R,6S)-4,6-bis{[amino(iminio)methyl]amino}-2-{[3-O-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranosyl)-beta-D-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranoside |
| OpenEye OEToolkits | 1.7.2 | [[[(1S,2S,3R,4S,5R)-5-[[azaniumylidene(azanyl)methyl]amino]-2-[(2R,3S,4S,5R,6S)-3-[[azaniumylidene(azanyl)methyl]amino]-6-[[[azaniumylidene(azanyl)methyl]amino]methyl]-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-[(2S,3S,4S,5R)-4-[(2R,3S,4S,5R,6S)-3-[[azaniumylidene(azanyl)methyl]amino]-6-[[[azaniumylidene(azanyl)methyl]amino]methyl]-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-4-oxidanyl-cyclohexyl]amino]-azanyl-methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O(C2C(OC1OC(CNC(=[NH2+])\N)C(O)C(O)C1NC(=[NH2+])\N)C(NC(=[NH2+])\N)CC(NC(=[NH2+])\N)C2O)C4OC(C(OC3OC(CNC(=[NH2+])\N)C(O)C(O)C3NC(=[NH2+])\N)C4O)CO |
| InChI | InChI | 1.03 | InChI=1S/C29H58N18O13/c30-24(31)42-2-7-13(50)15(52)10(46-28(38)39)21(55-7)58-18-6(45-27(36)37)1-5(44-26(34)35)12(49)20(18)60-23-17(54)19(9(4-48)57-23)59-22-11(47-29(40)41)16(53)14(51)8(56-22)3-43-25(32)33/h5-23,48-54H,1-4H2,(H4,30,31,42)(H4,32,33,43)(H4,34,35,44)(H4,36,37,45)(H4,38,39,46)(H4,40,41,47)/p+6/t5-,6+,7+,8+,9-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23+/m1/s1 |
| InChIKey | InChI | 1.03 | PKRWVRYPYSMBDP-OBAWDCFYSA-T |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=[NH2+])NC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@@H](C[C@H](NC(N)=[NH2+])[C@@H]3O[C@H]4O[C@@H](CNC(N)=[NH2+])[C@H](O)[C@@H](O)[C@@H]4NC(N)=[NH2+])NC(N)=[NH2+])[C@@H](NC(N)=[NH2+])[C@H](O)[C@H]1O |
| SMILES | CACTVS | 3.370 | NC(=[NH2+])NC[CH]1O[CH](O[CH]2[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](C[CH](NC(N)=[NH2+])[CH]3O[CH]4O[CH](CNC(N)=[NH2+])[CH](O)[CH](O)[CH]4NC(N)=[NH2+])NC(N)=[NH2+])[CH](NC(N)=[NH2+])[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C1[C@H]([C@@H]([C@H]([C@H]([C@H]1NC(=[NH2+])N)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CNC(=[NH2+])N)O)O)NC(=[NH2+])N)O[C@H]3[C@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CNC(=[NH2+])N)O)O)NC(=[NH2+])N)O)O)NC(=[NH2+])N |
| SMILES | OpenEye OEToolkits | 1.7.2 | C1C(C(C(C(C1NC(=[NH2+])N)OC2C(C(C(C(O2)CNC(=[NH2+])N)O)O)NC(=[NH2+])N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CNC(=[NH2+])N)O)O)NC(=[NH2+])N)O)O)NC(=[NH2+])N |
