KSG
Summary
| Name: | (1S,2R,3S,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-AMINO-4-{[CARBOXY(IMINO)METHYL]AMINO}-2,3,4,6-TETRADEOXY-ALPHA-D-ARABINO-HEXOPYRANOSIDE |
| Synonyms: | KASUGAMYCIN |
| Formula: | C14 H25 N3 O9 |
| Formal charge: | 0 |
| Formula weight: | 379.363 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,2R,3S,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-4-{[(Z)-carboxy(imino)methyl]amino}-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranoside |
| OpenEye OEToolkits | 1.5.0 | 2-[[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-oxan-3-yl]amino]-2-imino-ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(=[N@H])NC2C(OC(OC1C(O)C(O)C(O)C(O)C1O)C(N)C2)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O)[CH](N)C[CH]1NC(=N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/C(=O)O)\N[C@H]1C[C@@H]([C@H](O[C@@H]1C)OC2[C@H]([C@H](C([C@@H]([C@H]2O)O)O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(C(=O)O)NC1CC(C(OC1C)OC2C(C(C(C(C2O)O)O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-/m1/s1 |
| InChIKey | InChI | 1.03 | PVTHJAPFENJVNC-MHRBZPPQSA-N |
