PCY
概要
| 表記: | Pactamycin |
| 組成式: | C28 H38 N4 O8 |
| 電荷: | 0 |
| 化学式量: | 558.623 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 | {(1S,2R,3R,4S,5S)-5-[(3-acetylphenyl)amino]-4-amino-3-[(dimethylcarbamoyl)amino]-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-2-methylcyclopentyl}methyl 2-hydroxy-6-methylbenzoate |
| OpenEye OEToolkits | 1.7.6 | [(1S,2R,3R,4S,5S)-4-azanyl-3-(dimethylcarbamoylamino)-5-[(3-ethanoylphenyl)amino]-2-methyl-1,2-bis(oxidanyl)-3-[(1S)-1-oxidanylethyl]cyclopentyl]methyl 2-methyl-6-oxidanyl-benzoate |
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 | O=C(c1cc(ccc1)NC2C(O)(C(O)(C(NC(=O)N(C)C)(C2N)C(O)C)C)COC(=O)c3c(cccc3O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C28H38N4O8/c1-15-9-7-12-20(35)21(15)24(36)40-14-27(39)23(30-19-11-8-10-18(13-19)16(2)33)22(29)28(17(3)34,26(27,4)38)31-25(37)32(5)6/h7-13,17,22-23,30,34-35,38-39H,14,29H2,1-6H3,(H,31,37)/t17-,22-,23-,26-,27+,28-/m0/s1 |
| InChIKey | InChI | 1.03 | WVIUOSJLUCTGFK-JUJPXXQGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](O)[C@]1(NC(=O)N(C)C)[C@@H](N)[C@H](Nc2cccc(c2)C(C)=O)[C@](O)(COC(=O)c3c(C)cccc3O)[C@]1(C)O |
| SMILES | CACTVS | 3.385 | C[CH](O)[C]1(NC(=O)N(C)C)[CH](N)[CH](Nc2cccc(c2)C(C)=O)[C](O)(COC(=O)c3c(C)cccc3O)[C]1(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cccc(c1C(=O)OC[C@]2([C@H]([C@@H]([C@]([C@@]2(C)O)([C@H](C)O)NC(=O)N(C)C)N)Nc3cccc(c3)C(=O)C)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cccc(c1C(=O)OCC2(C(C(C(C2(C)O)(C(C)O)NC(=O)N(C)C)N)Nc3cccc(c3)C(=O)C)O)O |
