PRD_000187
概要
| 名称: | SCYPTOLIN A |
| 組成式: | C45 H71 Cl N8 O14 |
| 化学式量: | 983.543 |
| 分子種別: | peptide-like |
| ポリマー配列: | 1BO, ALA, THR, THR, LEU, SUJ, CNT, VAL |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-[(1R)-1-hydroxybutyl]-L-alanyl-N-[(2S,5S,8R,11R,12R,15S,18S,21R)-5-(3-chloro-4-hydroxybenzyl)-21-hydroxy-2-[(1R)-1-hydroxyethyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docos-12-yl]-L-threoninamide |
| OpenEye OEToolkits | 1.7.6 | (2S,3R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-chloranyl-4-oxidanyl-phenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-21-oxidanyl-2-[(1R)-1-oxidanylethyl]-3,6,9,13,16,22-hexakis(oxidanylidene)-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-3-oxidanyl-2-[[(2S)-2-(1-oxidanylbutylamino)propanoyl]amino]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 | Clc1c(O)ccc(c1)CC2C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC3C(=O)N(C(C(=O)N2C)C(O)C)C(O)CC3)CC(C)C)NC(=O)C(NC(=O)C(NC(O)CCC)C)C(O)C)C)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C45H71ClN8O14/c1-11-12-32(58)47-22(6)38(60)51-35(23(7)55)41(63)52-36-25(9)68-45(67)34(21(4)5)50-40(62)30(19-26-13-15-31(57)27(46)18-26)53(10)44(66)37(24(8)56)54-33(59)16-14-28(43(54)65)48-39(61)29(17-20(2)3)49-42(36)64/h13,15,18,20-25,28-30,32-37,47,55-59H,11-12,14,16-17,19H2,1-10H3,(H,48,61)(H,49,64)(H,50,62)(H,51,60)(H,52,63) |
| InChIKey | InChI | 1.03 | PWMLFOGWGHBDMD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC[C@@H](O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H]([C@@H](C)O)[N@@]3[C@H](O)CC[C@H](NC(=O)[C@H](CC(C)C)NC1=O)C3=O)C(C)C |
| SMILES | CACTVS | 3.370 | CCC[CH](O)N[CH](C)C(=O)N[CH]([CH](C)O)C(=O)N[CH]1[CH](C)OC(=O)[CH](NC(=O)[CH](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[CH]([CH](C)O)[N]3[CH](O)CC[CH](NC(=O)[CH](CC(C)C)NC1=O)C3=O)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCC(N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CC(C)C)O)[C@@H](C)O)C)Cc3ccc(c(c3)Cl)O)C(C)C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCC(NC(C)C(=O)NC(C(C)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CC(C)C)O)C(C)O)C)Cc3ccc(c(c3)Cl)O)C(C)C)C)O |
