PRD_002162
概要
| 名称: | N-[(4-carbamimidamidobutyl)carbamoyl]-L-seryl-N-[(2S)-5-{[amino(iminio)methyl]amino}-1-oxopentan-2-yl]-L-valinamide |
| 組成式: | C20 H41 N10 O5 |
| 化学式量: | 501.604 |
| 分子種別: | peptide-like |
| ポリマー配列: | AG2, URE, SER, VAL, RGL |
| 非ポリマー要素: | |
| BIRDクラス: | Enzyme inhibitor |
| PDB中の表現: | polymer |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-[(4-carbamimidamidobutyl)carbamoyl]-L-seryl-N-[(2S)-5-{[amino(iminio)methyl]amino}-1-oxopentan-2-yl]-L-valinamide |
| OpenEye OEToolkits | 1.9.2 | [azanyl-[[(4S)-4-[[(2S)-2-[[(2S)-2-(4-carbamimidamidobutylcarbamoylamino)-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanylidene-pentyl]amino]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 | C(CCCN\C(=N)N)NC(=O)NC(C(=O)NC(C(=O)NC(C=O)CCCN/C(N)=[NH2+])C(C)C)CO |
| InChI | InChI | 1.06 | InChI=1S/C20H40N10O5/c1-12(2)15(17(34)28-13(10-31)6-5-9-26-19(23)24)30-16(33)14(11-32)29-20(35)27-8-4-3-7-25-18(21)22/h10,12-15,32H,3-9,11H2,1-2H3,(H,28,34)(H,30,33)(H4,21,22,25)(H4,23,24,26)(H2,27,29,35)/p+1/t13-,14-,15-/m0/s1 |
| InChIKey | InChI | 1.06 | JSAYHYYTJVSHRA-KKUMJFAQSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)NCCCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)[CH](CO)NC(=O)NCCCCNC(N)=N)C(=O)N[CH](CCCNC(N)=[NH2+])C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/NCCCCNC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)NC(CCCNC(=[NH2+])N)C=O)NC(=O)C(CO)NC(=O)NCCCCNC(=N)N |
