C48H75ClN10O13
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 1034.520360。
(4s)-4-{[(5s,11r,12r,15s,21r)-2-[(2s)-butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-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]-c-hydroxycarbonimidoyl}-4-[(1-hydroxyhexylidene)amino]butanoic acid 收自 LOTUS、COCONUT、NP Atlas。关联生物包括 Cyanothece、Aphanocapsa、Aphanocapsa sp. strain KNU MAL-CB071。来源库给出的结构类是「Cyanopeptolins|Cyclic peptides」。
学名照录来源库原文，不是重新做的分类鉴定。
SMILES
CCCCCC(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H]1C(O)=N[C@@H](CCCNC(=N)N)C(O)=NC2CC[C@@H](O)N(C2=O)C([C@@H](C)CC)C(=O)N(C)[C@@H](Cc2ccc(OC)c(Cl)c2)C(O)=NC(C(C)C)C(=O)O[C@@H]1C
InChIKey
NCIYGUIDUVAJPC-AZARJOBUSA-N
IUPAC
(4S)-4-{[(5S,11R,12R,15S,21R)-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-5-[(3-chloro-4-methoxyphenyl)methyl]-6,13,16,21-tetrahydroxy-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]-C-hydroxycarbonimidoyl}-4-[(1-hydroxyhexylidene)amino]butanoic acid
计算描述符（不是实验测定）: XLogP 3.88 · tPSA 359 · HBD 10 · HBA 22 · 原始分类 Cyanopeptolins|Cyclic peptides