PRD_001184
概要
| 名称: | Dimethyl FK228 |
| 組成式: | C26 H42 N4 O6 S2 |
| 化学式量: | 570.765 |
| 分子種別: | peptide-like |
| ポリマー配列: | 1KC, DVA, 060, DBU, VAL |
| 非ポリマー要素: | |
| BIRDクラス: | Antibiotic |
| PDB中の表現: | polymer |
| 化合物の詳細: | ROMIDEPSIN (INN, TRADE NAME ISTODAX), CODENAMED FK228 AND FR901228, IS A NATURAL PRODUCT OBTAINED FROM THE BACTERIA CHROMOBACTERIUM VIOLACEUM, AND WORKS BY BLOCKING ENZYMES KNOWN AS HISTONE DEACETYLASES AND INDUCING APOPTOSIS. DIMETHYL FK228 IS THE REDUCED AND MODIFIED FORM OF ROMIDEPSIN, WHICH DOES NOT HAVE THE DISULFIDE INTRAMOLECULAR LINKAGE, AND BOTH SULFHYDRYL GROUPS ARE METHYLATED. |
| 表記: | DIMETHYL FK228 IS THE REDUCED AND MODIFIED FORM OF ROMIDEPSIN. THE DISULFIDE INTRAMOLECULAR LINKAGE OF ROMIDEPSIN IS BROKEN, AND BOTH SULFHYDRYL GROUPS ARE METHYLATED. |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (3S,6Z,9R,12S,16R)-6-ethylidene-16-[(1E)-4-(methylsulfanyl)but-1-en-1-yl]-9-[(methylsulfanyl)methyl]-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadecane-2,5,8,11,14-pentone |
| OpenEye OEToolkits | 1.7.6 | (3S,6Z,9S,12R,16S)-6-ethylidene-16-(4-methylsulfanylbut-1-enyl)-9-(methylsulfanylmethyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone |
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=C1OC(\C=C/CCSC)CC(=O)NC(C(=O)NC(C(=O)NC(=C/C)/C(=O)NC1C(C)C)CSC)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C26H42N4O6S2/c1-8-18-23(32)30-22(16(4)5)26(35)36-17(11-9-10-12-37-6)13-20(31)29-21(15(2)3)25(34)28-19(14-38-7)24(33)27-18/h8-9,11,15-17,19,21-22H,10,12-14H2,1-7H3,(H,27,33)(H,28,34)(H,29,31)(H,30,32) |
| InChIKey | InChI | 1.03 | PWXQNRMJZSFVIV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSCC\C=C\[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](CSC)C(=O)N\C(=C/C)C(=O)N[C@@H](C(C)C)C(=O)O1 |
| SMILES | CACTVS | 3.385 | CSCCC=C[CH]1CC(=O)N[CH](C(C)C)C(=O)N[CH](CSC)C(=O)NC(=CC)C(=O)N[CH](C(C)C)C(=O)O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C/C=C\1/C(=O)N[C@H](C(=O)O[C@@H](CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CSC)C(C)C)C=CCCSC)C(C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC=C1C(=O)NC(C(=O)OC(CC(=O)NC(C(=O)NC(C(=O)N1)CSC)C(C)C)C=CCCSC)C(C)C |
