PRD_000997
概要
| 名称: | JTH-NB72-39 |
| 組成式: | C42 H74 N14 O9 S |
| 化学式量: | 951.19 |
| 分子種別: | peptide-like |
| ポリマー配列: | ARG, ARG, PHE, AIB, ALA, MET, LEU, ALA |
| 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~5~-[amino(iminio)methyl]-L-ornithyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-phenylalanyl-2-methyl-D-alanyl-L-alanyl-L-methionyl-L-leucylalanine |
| OpenEye OEToolkits | 1.7.6 | [[[(4S)-4-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-2-azanyl-pentanoyl]amino]-5-[[(2S)-1-[[2-methyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-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(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CCCNC(=[NH2+])\N)CCCNC(=[NH2+])/N)Cc1ccccc1)(C)C)C)CCSC)CC(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C42H72N14O9S/c1-23(2)21-30(36(61)50-25(4)38(63)64)54-35(60)29(17-20-66-7)52-32(57)24(3)51-39(65)42(5,6)56-37(62)31(22-26-13-9-8-10-14-26)55-34(59)28(16-12-19-49-41(46)47)53-33(58)27(43)15-11-18-48-40(44)45/h8-10,13-14,23-25,27-31H,11-12,15-22,43H2,1-7H3,(H,50,61)(H,51,65)(H,52,57)(H,53,58)(H,54,60)(H,55,59)(H,56,62)(H,63,64)(H4,44,45,48)(H4,46,47,49)/p+2/t24?,25?,27-,28-,29-,30-,31-/m0/s1 |
| InChIKey | InChI | 1.03 | BFWUNESYKZIURI-VLIKPSJCSA-P |
| SMILES_CANONICAL | CACTVS | 3.370 | CSCC[C@H](NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(C)C)C(=O)NC(C)C(O)=O |
| SMILES | CACTVS | 3.370 | CSCC[CH](NC(=O)[CH](C)NC(=O)C(C)(C)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](N)CCCNC(N)=[NH2+])C(=O)N[CH](CC(C)C)C(=O)NC(C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CCCNC(=[NH2+])N)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCSC)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCCNC(=[NH2+])N)N |
