Name: Waglerin-1
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

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HIT ID:HIT218851646
Cas No:145038-84-2
常用名:Waglerin-1
IUPAC:(2S)-2-{[(2S)-1-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(9S,12R,17R,20S)-12-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[2-(2-aminoacetamido)acetamido]hexanoyl]pyrrolidin-2-yl]formamido}-3-carboxypropanamido]-4-methylpentanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-amido]-9-[(1H-imidazol-5-yl)methyl]-2,8,11,19-tetraoxo-14,15-dithia-1,7,10,18-tetraazatricyclo[18.3.0.0^{3,7}]tricosan-17-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid
IUPAC:(2S)-2-{[(2S)-1-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(9S,12R,17R,20S)-12-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[2-(2-aminoacetamido)acetamido]hexanoyl]pyrrolidin-2-yl]formamido}-3-carboxypropanamido]-4-methylpentanamido]-5-carbamimidamidopentanoyl]pyrrolidine-2-amido]-9-[(1H-imidazol-5-yl)methyl]-2,8,11,19-tetraoxo-14,15-dithia-1,7,10,18-tetraazatricyclo[18.3.0.0^{3,7}]tricosan-17-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid
InChI key:XGPRWOCHJCOKPK-BTGBOUGKSA-N

分子式:C112H175N37O26S2
分子量:2519.99
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCCN1C(=O)C1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC2=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)CN
SMILES:[H][C@@]12CCCN1C(=O)C1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC2=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)CNC(=O)CN

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