Name: Cronexitide lanocianine
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT220772744
Cas No:2041574-23-4
常用名:Cronexitide lanocianine
别名:LS301
IUPAC:3-(2-{[(3R,8S,14S,17S,20S,25aS)-3-{[(1S)-5-amino-1-carboxypentyl]carbamoyl}-14-(3-carbamimidamidopropyl)-17-(carboxymethyl)-20-(hydroxymethyl)-1,9,12,15,18,21-hexaoxo-docosahydro-1H-pyrrolo[2,1-g]1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-8-yl]carbamoyl}ethyl)-2-{7-[3-(2-carboxylatoethyl)-1,1-dimethyl-1H,2H,3H-benzo[e]indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1,1-dimethyl-1H-benzo[e]indol-3-ium
IUPAC:3-(2-{[(3R,8S,14S,17S,20S,25aS)-3-{[(1S)-5-amino-1-carboxypentyl]carbamoyl}-14-(3-carbamimidamidopropyl)-17-(carboxymethyl)-20-(hydroxymethyl)-1,9,12,15,18,21-hexaoxo-docosahydro-1H-pyrrolo[2,1-g]1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosan-8-yl]carbamoyl}ethyl)-2-{7-[3-(2-carboxylatoethyl)-1,1-dimethyl-1H,2H,3H-benzo[e]indol-2-ylidene]hepta-1,3,5-trien-1-yl}-1,1-dimethyl-1H-benzo[e]indol-3-ium
InChI key:InChIKey=FFEZUEIKRUQWTE-MYFKLRRKSA-N

分子式:C73H92N14O15S2
分子量:1469.74
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](CSSC[C@H](NC2=O)C(=O)N[C@@H](CCCCN)C(O)=O)NC(=O)CC[N+]1=C(C=CC=CC=CC=C2N(CCC([O-])=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](CSSC[C@H](NC2=O)C(=O)N[C@@H](CCCCN)C(O)=O)NC(=O)CC[N+]1=C(C=CC=CC=CC=C2N(CCC([O-])=O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21

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