PRD_000429
概要
| 名称: | (ACE)APQV(STA)VMHP peptide Inhibitor |
| 組成式: | C49 H81 N12 O13 S |
| 化学式量: | 1078.305 |
| 分子種別: | peptide-like |
| ポリマー配列: | ACE, ALA, PRO, GLN, VAL, STA, VAL, MET, HIS, PRO |
| 非ポリマー要素: | |
| BIRDクラス: | Inhibitor |
| PDB中の表現: | polymer |
| Families: | FAM_000302 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-{(3S,4S)-4-[(N-acetyl-L-alanyl-L-prolyl-L-glutaminyl-L-valyl)amino]-3-hydroxy-6-methylheptanoyl}-L-valyl-L-methionyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl-L-proline |
| OpenEye OEToolkits | 1.7.6 | (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamidopropanoyl]pyrrolidin-2-yl]carbonylamino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-6-methyl-3-oxidanyl-heptanoyl]amino]-3-methyl-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-imidazol-3-ium-4-yl)propanoyl]pyrrolidine-2-carboxylic acid |
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(NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C(C(=O)O)CCC2)Cc3[nH+]cnc3)CCSC)C(C)C)C(C)C)CCC(=O)N)C)C |
| InChI | InChI | 1.03 | InChI=1S/C49H80N12O13S/c1-25(2)20-33(56-46(70)41(27(5)6)59-43(67)31(14-15-38(50)64)54-44(68)35-12-10-17-60(35)47(71)28(7)53-29(8)62)37(63)22-39(65)58-40(26(3)4)45(69)55-32(16-19-75-9)42(66)57-34(21-30-23-51-24-52-30)48(72)61-18-11-13-36(61)49(73)74/h23-28,31-37,40-41,63H,10-22H2,1-9H3,(H2,50,64)(H,51,52)(H,53,62)(H,54,68)(H,55,69)(H,56,70)(H,57,66)(H,58,65)(H,59,67)(H,73,74)/p+1 |
| InChIKey | InChI | 1.03 | YHSIIJGICPFVIC-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | CSCC[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N3CCC[C@H]3C(O)=O |
| SMILES | CACTVS | 3.370 | CSCC[CH](NC(=O)[CH](NC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](CCC(N)=O)NC(=O)[CH]1CCCN1C(=O)[CH](C)NC(C)=O)C(C)C)C(C)C)C(=O)N[CH](Cc2c[nH]c[nH+]2)C(=O)N3CCC[CH]3C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N3CCC[C@H]3C(=O)O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(C(CC(=O)NC(C(C)C)C(=O)NC(CCSC)C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)N2CCCC2C(=O)O)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(C)NC(=O)C |
