U17
概要
表記: | METHYL N-[(2S,3R)-3-AMINO-2-HYDROXYHEPTANOYL]-L-SERYL-L-LEUCINATE |
別名: | 2-[2-(3-AMINO-2-HYDROXY-HEPTANOYLAMINO)-3-HYDROXY-PROPIONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER |
組成式: | C17 H33 N3 O6 |
電荷: | 0 |
化学式量: | 375.46 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 10.04 | methyl N-[(2S,3R)-3-amino-2-hydroxyheptanoyl]-L-seryl-L-leucinate |
OpenEye OEToolkits | 1.5.0 | methyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-heptanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoate |
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 | 10.04 | O=C(NC(C(=O)OC)CC(C)C)C(NC(=O)C(O)C(N)CCCC)CO |
SMILES_CANONICAL | CACTVS | 3.341 | CCCC[C@@H](N)[C@H](O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)OC |
SMILES | CACTVS | 3.341 | CCCC[CH](N)[CH](O)C(=O)N[CH](CO)C(=O)N[CH](CC(C)C)C(=O)OC |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCC[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)OC)O)N |
SMILES | OpenEye OEToolkits | 1.5.0 | CCCCC(C(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)OC)O)N |
InChI | InChI | 1.03 | InChI=1S/C17H33N3O6/c1-5-6-7-11(18)14(22)16(24)20-13(9-21)15(23)19-12(8-10(2)3)17(25)26-4/h10-14,21-22H,5-9,18H2,1-4H3,(H,19,23)(H,20,24)/t11-,12+,13+,14+/m1/s1 |
InChIKey | InChI | 1.03 | ZERLQNOHSLWIIV-RFGFWPKPSA-N |