PRD_000826
概要
| 名称: | SRKIDNLD peptide |
| 組成式: | C39 H69 N13 O14 |
| 化学式量: | 944.044 |
| 分子種別: | peptide-like |
| ポリマー配列: | SER, ARG, 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{L-alpha-aspartyl-L-asparaginyl-L-leucyl-L-alpha-aspartyl-L-seryl-N~5~-[amino(iminio)methyl]-L-ornithyl-6-ammonio-L-norleucyl-L-isoleucyl} |
| OpenEye OEToolkits | 1.7.6 | [[3-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-azaniumylbutyl)-14-(2-azanyl-2-oxidanylidene-ethyl)-8-[(2S)-butan-2-yl]-23-(hydroxymethyl)-11,20-bis(2-hydroxy-2-oxoethyl)-17-(2-methylpropyl)-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propylamino]-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(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+])CCCNC(=[NH2+])\N)CO |
| InChI | InChI | 1.03 | InChI=1S/C39H67N13O14/c1-5-19(4)30-38(66)50-25(16-29(57)58)35(63)48-23(14-27(41)54)34(62)47-22(13-18(2)3)33(61)49-24(15-28(55)56)36(64)51-26(17-53)37(65)46-21(10-8-12-44-39(42)43)31(59)45-20(32(60)52-30)9-6-7-11-40/h18-26,30,53H,5-17,40H2,1-4H3,(H2,41,54)(H,45,59)(H,46,65)(H,47,62)(H,48,63)(H,49,61)(H,50,66)(H,51,64)(H,52,60)(H,55,56)(H,57,58)(H4,42,43,44)/p+2/t19-,20?,21?,22?,23?,24?,25?,26?,30-/m0/s1 |
| InChIKey | InChI | 1.03 | CSMQBDRHBVTBEE-VZOSJHCOSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCNC(N)=[NH2+])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](CCCNC(N)=[NH2+])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+])CCCNC(=[NH2+])N)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+])CCCNC(=[NH2+])N)CO)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O |
