EDS
Summary
| Name: | (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-y l]oxy}-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide |
| Synonyms: | plazomicin |
| Formula: | C25 H48 N6 O10 |
| Formal charge: | 0 |
| Formula weight: | 592.683 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-{[(2S,3R)-3-amino-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-4-azanyl-~{N}-[(1~{R},2~{S},3~{S},4~{R},5~{S})-5-azanyl-4-[[(2~{S},3~{R})-3-azanyl-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-2-[(2~{R},3~{R},4~{R},5~{R})-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-2-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C(NC(=O)C(CCN)O)CC(C(C1O)OC2C(CC=C(O2)CNCCO)N)N)OC3C(C(NC)C(O)(CO3)C)O |
| InChI | InChI | 1.03 | InChI=1S/C25H48N6O10/c1-25(37)11-38-24(18(35)21(25)29-2)41-20-15(31-22(36)16(33)5-6-26)9-14(28)19(17(20)34)40-23-13(27)4-3-12(39-23)10-30-7-8-32/h3,13-21,23-24,29-30,32-35,37H,4-11,26-28H2,1-2H3,(H,31,36)/t13-,14+,15-,16+,17+,18-,19-,20+,21-,23-,24-,25+/m1/s1 |
| InChIKey | InChI | 1.03 | IYDYFVUFSPQPPV-PEXOCOHZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(=CC[C@H]3N)CNCCO)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CCN |
| SMILES | CACTVS | 3.385 | CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](O)[CH](O[CH]3OC(=CC[CH]3N)CNCCO)[CH](N)C[CH]2NC(=O)[CH](O)CCN |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CNCCO)N)N)NC(=O)[C@H](CCN)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1(COC(C(C1NC)O)OC2C(CC(C(C2O)OC3C(CC=C(O3)CNCCO)N)N)NC(=O)C(CCN)O)O |
