PRD_000827
概要
| 名称: | SHKIDNLD peptide |
| 組成式: | C39 H64 N12 O14 |
| 化学式量: | 924.997 |
| 分子種別: | peptide-like |
| ポリマー配列: | SER, HIS, LYS, ILE, ASP, ASN, LEU, ASP |
| 非ポリマー要素: | |
| BIRDクラス: | Enzyme inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_000361 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | cyclo[3-(1H-imidazol-3-ium-4-yl)-L-alanyl-6-ammonio-L-norleucyl-L-isoleucyl-L-alpha-aspartyl-L-asparaginyl-L-leucyl-L-alpha-aspartyl-L-seryl] |
| OpenEye OEToolkits | 1.7.6 | 4-[(2S,5S,8S,11S,14S,17S,20S,23S)-11-(2-azanyl-2-oxidanylidene-ethyl)-5-[(2S)-butan-2-yl]-20-(hydroxymethyl)-8,17-bis(2-hydroxy-2-oxoethyl)-23-(1H-imidazol-3-ium-4-ylmethyl)-14-(2-methylpropyl)-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butylazanium |
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(O)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC(=O)N)CC(=O)O)C(C)CC)CCCC[NH3+])Cc2[nH+]cnc2)CO |
| InChI | InChI | 1.03 | InChI=1S/C39H62N12O14/c1-5-19(4)31-39(65)49-26(14-30(56)57)36(62)47-24(12-28(41)53)35(61)45-22(10-18(2)3)33(59)48-25(13-29(54)55)37(63)50-27(16-52)38(64)46-23(11-20-15-42-17-43-20)34(60)44-21(32(58)51-31)8-6-7-9-40/h15,17-19,21-27,31,52H,5-14,16,40H2,1-4H3,(H2,41,53)(H,42,43)(H,44,60)(H,45,61)(H,46,64)(H,47,62)(H,48,59)(H,49,65)(H,50,63)(H,51,58)(H,54,55)(H,56,57)/p+2/t19-,21?,22?,23?,24?,25?,26?,27?,31-/m0/s1 |
| InChIKey | InChI | 1.03 | MWOUACPZDIIFQZ-SGTVBPSXSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)[CH](CO)NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCC[NH3+])Cc2c[nH]c[nH+]2)CO)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])Cc2c[nH]c[nH+]2)CO)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O |
