PRD_000043
Summary
| Name: | DOUBLY FUNCTIONALIZED PAROMOMYCIN PM-II-162 |
| Synonyms: | (2S)-4-AMINO-N-[(1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-{[3-O-(2,6-DIAMINO-2,6-DIDEO XY-BETA-L-IDOPYRANOSYL)-2-O-{2-[(2-PHENYLETHYL)AMINO]ETHYL}-BETA-D-RIBOFURANOSYL]OXY}-2-HYDROXYCYCLOHEXYL]-2-HYDROXYBUTA NAMIDE |
| Formula: | C37 H65 N7 O16 |
| Formal charge: | 0 |
| Fomular weight: | 863.949 |
| Component type: | NON-POLYMER |
| Polymer sequences: | |
| Non-polymer components: | |
| BIRD class: | Antimicrobial, Antiparasitic, Antibiotic |
| Represented as: | single molecule |
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2-amino-2-deoxy-alpha-D-glucopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-{2-[(2-phenylethyl)amino]ethyl}-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-2-hydroxybutanamide |
| OpenEye OEToolkits | 1.5.0 | (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-oxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(phenethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-cyclohexyl]-2-hydroxy-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC5C(O)C(OC3OC(C(OC1OC(CN)C(O)C(O)C1N)C3OCCNCCc2ccccc2)CO)C(OC4OC(CO)C(O)C(O)C4N)C(N)C5)C(O)CCN |
| SMILES_CANONICAL | CACTVS | 3.341 | NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3OCCNCCc5ccccc5)[C@H]1O |
| SMILES | CACTVS | 3.341 | NCC[CH](O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2N)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CN)[CH](O)[CH](O)[CH]4N)[CH]3OCCNCCc5ccccc5)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCNCCO[C@@H]2[C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N)N)NC(=O)[C@H](CCN)O)O)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCNCCOC2C(C(OC2OC3C(C(CC(C3OC4C(C(C(C(O4)CO)O)O)N)N)NC(=O)C(CCN)O)O)CO)OC5C(C(C(C(O5)CN)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C37H65N7O16/c38-8-6-19(47)34(53)44-18-12-17(40)30(58-36-24(42)29(52)27(50)21(14-45)56-36)32(25(18)48)60-37-33(54-11-10-43-9-7-16-4-2-1-3-5-16)31(22(15-46)57-37)59-35-23(41)28(51)26(49)20(13-39)55-35/h1-5,17-33,35-37,43,45-52H,6-15,38-42H2,(H,44,53)/t17-,18+,19-,20-,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31+,32+,33+,35+,36+,37-/m0/s1 |
| InChIKey | InChI | 1.03 | KITFYJSEQIOMTC-AFTVZRPJSA-N |
