PRD_002346
概要
| 名称: | Inhibitor ARC-3126 |
| 組成式: | C58 H108 Br N31 O9 S |
| 化学式量: | 1495.649 |
| 分子種別: | peptide-like |
| ポリマー配列: | 06E, DAR, DAR, DAR, DAR, DAR, DAR, DLY, NH2 |
| 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 |
| OpenEye OEToolkits | 2.0.7 | [[[(4~{R})-5-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{R})-5-[[azaniumylidene(azanyl)methyl]amino]-1-[[(2~{R})-1,6-bis(azanyl)-1-oxidanylidene-hexan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-4-[6-[(11-bromanyl-6-oxidanylidene-8-thia-3,5,13-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4-yl)methylamino]hexanoylamino]-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_CANONICAL | CACTVS | 3.385 | NCCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)CCCCCNCC1=Nc2c(sc3cc(Br)cnc23)C(=O)N1)C(N)=O |
| SMILES | CACTVS | 3.385 | NCCCC[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)CCCCCNCC1=Nc2c(sc3cc(Br)cnc23)C(=O)N1)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cnc2c1sc3c2N=C(NC3=O)CNCCCCCC(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@H](CCCCN)C(=O)N)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cnc2c1sc3c2N=C(NC3=O)CNCCCCCC(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CCCCN)C(=O)N)Br |
