PRD_000278
概要
| 名称: | DECANOYL-ARG-VAL-LYS-ARG-CHLOROMETHYLKETONE |
| 組成式: | C34 H71 Cl N11 O5 |
| 化学式量: | 749.451 |
| 分子種別: | peptide-like |
| ポリマー配列: | DKA, ARG, VAL, LYS, AR7, 0QE |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_000151 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N~5~-[amino(iminio)methyl]-N~2~-decanoyl-L-ornithyl-L-valyl-N-[(2R,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-6-ammonio-L-norleucinamide |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-5-[[(2S)-1-[[(2S)-6-azaniumyl-1-[[(3S)-6-[[azaniumylidene(azanyl)methyl]amino]-1-chloranyl-2-oxidanyl-hexan-3-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-(decanoylamino)-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium |
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(NC(CCCNC(=[NH2+])/N)C(O)CCl)C(NC(=O)C(NC(=O)C(NC(=O)CCCCCCCCC)CCCNC(=[NH2+])\N)C(C)C)CCCC[NH3+] |
| InChI | InChI | 1.03 | InChI=1S/C34H68ClN11O5/c1-4-5-6-7-8-9-10-18-28(48)43-25(17-14-21-42-34(39)40)31(50)46-29(23(2)3)32(51)45-26(15-11-12-19-36)30(49)44-24(27(47)22-35)16-13-20-41-33(37)38/h23-27,29,47H,4-22,36H2,1-3H3,(H,43,48)(H,44,49)(H,45,51)(H,46,50)(H4,37,38,41)(H4,39,40,42)/p+3 |
| InChIKey | InChI | 1.03 | VMJXEZLKQCJWKK-UHFFFAOYSA-Q |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCCCCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl |
| SMILES | CACTVS | 3.370 | CCCCCCCCCC(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](C(C)C)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCC(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(=[NH2+])N)C(CCl)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCCCCC(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(C(C)C)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O |
