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PubChem 3D

PubChem BioAssayChEMBL

蓝藻肽类公开记录

C66H91N19O24S

4-{[2-({2-[(2-{[2-({2-[({1-[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene}amino)acetyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-(1h-indol-3-yl)propylidene}amino)-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-4-[(1-{[1-({1-[2-(carboxymethyl-c-hydroxycarbonimidoyl)pyrrolidin-1-yl]-3-(c-hydroxycarbonimidoyl)-1-oxopropan-2-yl}-c-hydroxycarbonimidoyl)-2-(c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-c-hydroxycarbonimidoyl]butanoic acid

分子式
C66H91N19O24S
精确质量
1565.620506
平均分子量
1566.61
PubChem
CID 163062893

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 1565.620506。

记录说明

4-{[2-({2-[(2-{[2-({2-[({1-[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene}amino)acetyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-(1h-indol-3-yl)propylidene}amino)-1-hydroxy-3-(c-hydroxycarbonimidoyl)propylidene]amino}-4-[(1-{[1-({1-[2-(carboxymethyl-c-hydroxycarbonimidoyl)pyrrolidin-1-yl]-3-(c-hydroxycarbonimidoyl)-1-oxopropan-2-yl}-c-hydroxycarbonimidoyl)-2-(c-hydroxycarbonimidoyl)ethyl]-c-hydroxycarbonimidoyl}ethyl)-c-hydroxycarbonimidoyl]butanoic acid 收自 LOTUS。关联生物包括 Scytonema varium。来源库给出的结构类是「RiPPs|RiPPs-Lasso peptides」。

来源

学名照录来源库原文，不是重新做的分类鉴定。

标识符

SMILES

CC(N=C(O)C(CCC(=O)O)N=C(O)C(CC(=N)O)N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)C(CS)N=C(O)C(Cc1ccc(O)cc1)N=C(O)C(N=C(O)C1CCCN1C(=O)CN=C(O)C(CO)N=C(O)CN)C(C)O)C(O)=NC(CC(=N)O)C(O)=NC(CC(=N)O)C(=O)N1CCCC1C(O)=NCC(=O)O

InChIKey

CYCBEOBJNJNJLP-UHFFFAOYSA-N

CAS：这里用的两张来源表里没有。

  • PubChem CID 163062893：登记号交叉引用返回为空。
  • InChIKey 不在 COCONUT 2026-10 的 CSV 中。

IUPAC

4-{[2-({2-[(2-{[2-({2-[({1-[2-({2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene}amino)acetyl]pyrrolidin-2-yl}(hydroxy)methylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxy-3-sulfanylpropylidene)amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene}amino)-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-4-{[1-({1-[(1-{2-[(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl}-3-(C-hydroxycarbonimidoyl)-1-oxopropan-2-yl)-C-hydroxycarbonimidoyl]-2-(C-hydroxycarbonimidoyl)ethyl}-C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid

计算描述符（不是实验测定）: XLogP -7.15 · tPSA 780 · HBD 25 · HBA 41 · 原始分类 RiPPs|RiPPs-Lasso peptides

LOTUS LTS0046735PubChem 163062893DOI 10.1021/BI0205698

出处说明

  • LOTUS LTS0046735。提供结构，以及该索引里照录的学名。
  • PubChem CID 163062893。提供化合物编号。登记号只取登记号交叉引用，不从名称推断。
  • PubChem CID 163062893：登记号交叉引用返回为空。
  • InChIKey 不在 COCONUT 2026-10 的 CSV 中。

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