Name: Retrocyclin-101
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT217584623
Cas No:
常用名:Retrocyclin-101
别名:RC-101
IUPAC:(2S)-2-(2-{[(1R,4S,7R,10S,16S,22R,25S,28R,31S,34R,39R,42S)-16-(4-aminobutyl)-34-[(2S,3S)-2-(2-aminoacetamido)-3-methylpentanamido]-10,25,42-tris[(2S)-butan-2-yl]-4,31-bis(3-carbamimidamidopropyl)-3,6,9,12,15,18,21,24,27,30,33,41,44-tridecaoxo-36,37,46,47,50,51-hexathia-2,5,8,11,14,17,20,23,26,29,32,40,43-tridecaazatricyclo[26.16.4.4^{7,22}]dopentacontan-39-yl]formamido}acetamido)-5-carbamimidamidopentanoic acid
IUPAC:(2S)-2-(2-{[(1R,4S,7R,10S,16S,22R,25S,28R,31S,34R,39R,42S)-16-(4-aminobutyl)-34-[(2S,3S)-2-(2-aminoacetamido)-3-methylpentanamido]-10,25,42-tris[(2S)-butan-2-yl]-4,31-bis(3-carbamimidamidopropyl)-3,6,9,12,15,18,21,24,27,30,33,41,44-tridecaoxo-36,37,46,47,50,51-hexathia-2,5,8,11,14,17,20,23,26,29,32,40,43-tridecaazatricyclo[26.16.4.4^{7,22}]dopentacontan-39-yl]formamido}acetamido)-5-carbamimidamidopentanoic acid
InChI key:GNKYRGCPDPZENH-KDUUJLCWSA-N

分子式:C74H130N28O19S6
分子量:1908.39
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CSSC[C@]([H])(NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC1=O)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]1([H])CSSC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@]([H])(NC1=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)CC)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N2
SMILES:[H][C@]12CSSC[C@]([H])(NC(=O)[C@@]([H])(NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC1=O)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@]1([H])CSSC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@]([H])(NC1=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)CC)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N2

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