PRD_002491
概要
| 名称: | Sa-D2 |
| 組成式: | C88 H122 N19 O23 S2 |
| 化学式量: | 1878.154 |
| 分子種別: | peptide-like |
| ポリマー配列: | ACE, DTY, ARG, TYR, GLU, YNM, TYR, LYS, YNM, GLU, CYS, PRO, LYS, CYS, 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 |
| ACDLabs | 12.01 | 1-{(3S,6R,9S,12S,15S,18R,21S,24R,27R,30S)-27-(3-{[amino(iminio)methyl]amino}propyl)-12-(4-azaniumylbutyl)-6,21-bis(2-carboxyethyl)-9,15,18,24,30-pentakis[(4-hydroxyphenyl)methyl]-10,19-dimethyl-5,8,11,14,17,20,23,26,29,32-decaoxo-1-thia-4,7,10,13,16,19,22,25,28,31-decaazacyclotritriacontane-3-carbonyl}-L-prolyl-6-azaniumyl-L-norleucyl-L-cysteinamide |
| OpenEye OEToolkits | 2.0.7 | [[3-[(5~{R},8~{S},11~{S},14~{S},17~{S},20~{S},23~{S},26~{S},29~{S},32~{R})-32-[(2~{S})-2-[[(2~{S})-6-azaniumyl-1-[[(2~{R})-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]carbamoyl]pyrrolidin-1-yl]carbonyl-23-(4-azaniumylbutyl)-14,29-bis(3-hydroxy-3-oxopropyl)-5,11,17,20,26-pentakis[(4-hydroxyphenyl)methyl]-16,25-dimethyl-3,6,9,12,15,18,21,24,27,30-decakis(oxidanylidene)-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-8-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=C1NC(CCCNC(N)=[NH2+])C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCC(O)=O)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCC[NH3+])C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)NC(CCC(O)=O)C(=O)NC(CSCC(=O)NC1Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCCC[NH3+])C(=O)NC(CS)C(N)=O |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CSCC(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCC(O)=O)C(=O)N(C)[C@@H](Cc5ccc(O)cc5)C(=O)N[C@@H](Cc6ccc(O)cc6)C(=O)N[C@@H](CCCC[NH3+])C1=O)C(=O)N7CCC[C@H]7C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CS)C(N)=O |
| SMILES | CACTVS | 3.385 | CN1[CH](Cc2ccc(O)cc2)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CSCC(=O)N[CH](Cc3ccc(O)cc3)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](Cc4ccc(O)cc4)C(=O)N[CH](CCC(O)=O)C(=O)N(C)[CH](Cc5ccc(O)cc5)C(=O)N[CH](Cc6ccc(O)cc6)C(=O)N[CH](CCCC[NH3+])C1=O)C(=O)N7CCC[CH]7C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CS)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=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](C1=O)CCCC[NH3+])Cc2ccc(cc2)O)Cc3ccc(cc3)O)C)CCC(=O)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)Cc5ccc(cc5)O)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CS)C(=O)N)CCC(=O)O)Cc7ccc(cc7)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C(C(=O)NC(C(=O)NC(CSCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C1=O)CCCC[NH3+])Cc2ccc(cc2)O)Cc3ccc(cc3)O)C)CCC(=O)O)Cc4ccc(cc4)O)CCCNC(=[NH2+])N)Cc5ccc(cc5)O)C(=O)N6CCCC6C(=O)NC(CCCC[NH3+])C(=O)NC(CS)C(=O)N)CCC(=O)O)Cc7ccc(cc7)O |
