Name: Thanatin
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT217584589
Cas No:
常用名:Thanatin
IUPAC:(2S)-2-[(2S)-2-[(2S)-2-{[(4R,7S,13S,16S,19S,22S,25R)-25-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanamido]hexanamido]hexanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-7-(4-aminobutyl)-16,19-bis(3-carbamimidamidopropyl)-22-(carbamoylmethyl)-13-[(1R)-1-hydroxyethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosan-4-yl]formamido}-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-4-(methylsulfanyl)butanoic acid
IUPAC:(2S)-2-[(2S)-2-[(2S)-2-{[(4R,7S,13S,16S,19S,22S,25R)-25-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanamido]hexanamido]hexanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-7-(4-aminobutyl)-16,19-bis(3-carbamimidamidopropyl)-22-(carbamoylmethyl)-13-[(1R)-1-hydroxyethyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosan-4-yl]formamido}-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-4-(methylsulfanyl)butanoic acid
InChI key:DCZCDYDLCVFDKH-OIOGWZQLSA-N

分子式:C103H177N35O27S3
分子量:2433.95
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCSC)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
SMILES:[H][C@]1(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC1=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCSC)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O

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