PZC
概要
| 表記: | (2S)-N-[(1R,2S,3S,4R,5S)-4-{[(2S,3R)-3-(acetylamino)-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-5-amino-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide |
| 別名: | acetylated-plazomicin |
| 組成式: | C27 H50 N6 O11 |
| 電荷: | 0 |
| 化学式量: | 634.719 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (2S)-N-[(1R,2S,3S,4R,5S)-4-{[(2S,3R)-3-(acetylamino)-6-{[(2-hydroxyethyl)amino]methyl}-3,4-dihydro-2H-pyran-2-yl]oxy}-5-amino-2-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-3-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[(1~{R},2~{S},3~{S},4~{R},5~{S})-4-[[(2~{S},3~{R})-3-acetamido-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2~{H}-pyran-2-yl]oxy]-5-azanyl-2-[(2~{R},3~{R},4~{R},5~{R})-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | CNC1C(COC(C1O)OC3C(O)C(OC2C(CC=C(CNCCO)O2)NC(C)=O)C(N)CC3NC(=O)C(CCN)O)(C)O |
| InChI | InChI | 1.03 | InChI=1S/C27H50N6O11/c1-13(35)32-16-5-4-14(11-31-8-9-34)42-25(16)43-21-15(29)10-17(33-24(39)18(36)6-7-28)22(19(21)37)44-26-20(38)23(30-3)27(2,40)12-41-26/h4,15-23,25-26,30-31,34,36-38,40H,5-12,28-29H2,1-3H3,(H,32,35)(H,33,39)/t15-,16+,17+,18-,19-,20+,21+,22-,23+,25+,26+,27-/m0/s1 |
| InChIKey | InChI | 1.03 | PALSFHNAOHBRHX-ARRQPEMVSA-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]3NC(C)=O)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]3NC(C)=O)CNCCO)[CH](N)C[CH]2NC(=O)[CH](O)CCN |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H]1CC=C(O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)NC(=O)[C@H](CCN)O)N)CNCCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1CC=C(OC1OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)NC(=O)C(CCN)O)N)CNCCO |
