C52H80ClN9O16
质量核对：来源记录的单同位素质量与分子式一致（≤ 10 ppm）。 由分子式计算 1121.541155。
(2r,3r)-n-[(2s,5r,8r,11r,12r,15r,18r,21r)-15-[(2r)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-2-[(1s)-1-hydroxyethyl]-8-isopropyl-4,11-dimethyl-3,9,22-trioxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-{[(2s)-1-hydroxy-2-[(1-hydroxybutylidene)amino]propylidene]amino}-3-{[(2s)-2-[(1-hydroxybutylidene)amino]propanoyl]oxy}butanimidic acid 收自 LOTUS。关联生物包括 Scytonema hofmanni、Scytonema hofmannii。来源库给出的结构类是「Cyclic peptides」。
学名照录来源库原文，不是重新做的分类鉴定。
SMILES
CCCC(O)=N[C@@H](C)C(=O)O[C@H](C)[C@@H](N=C(O)[C@H](C)N=C(O)CCC)C(O)=N[C@H]1C(O)=N[C@H]([C@H](C)CC)C(O)=N[C@@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@H](C)O)C(=O)N(C)[C@H](Cc2ccc(O)c(Cl)c2)C(O)=N[C@H](C(C)C)C(=O)O[C@@H]1C
InChIKey
GCJRSKZBAYFZEA-YCOFJEQUSA-N
IUPAC
(2R,3R)-N-[(2S,5R,8R,11R,12R,15R,18R,21R)-15-[(2R)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-6,13,16,21-tetrahydroxy-2-[(1S)-1-hydroxyethyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-{[(2S)-1-hydroxy-2-[(1-hydroxybutylidene)amino]propylidene]amino}-3-{[(2S)-2-[(1-hydroxybutylidene)amino]propanoyl]oxy}butanimidic acid
计算描述符（不是实验测定）: XLogP 3.45 · tPSA 382 · HBD 10 · HBA 24 · 原始分类 Cyclic peptides