Name: Bicyclic UK18
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT219250664
Cas No:1393680-45-9
常用名:Bicyclic UK18
IUPAC:3-[(7R,10S,13S,19S,25S,28R,31S,34S,37S,40S,43S,46S,49R)-49-[(2S)-2-aminopropanamido]-19,25,43-tris(3-carbamimidamidopropyl)-31-(carboxymethyl)-7-[(carboxymethyl)carbamoyl]-13,46-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-10-methyl-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-34-(propan-2-yl)-5,51,56-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44,47-tetradecaazatricyclo[26.26.3.1^{3,53}]octapentaconta-1,3(58),53-trien-37-yl]propanoic acid
IUPAC:3-[(7R,10S,13S,19S,25S,28R,31S,34S,37S,40S,43S,46S,49R)-49-[(2S)-2-aminopropanamido]-19,25,43-tris(3-carbamimidamidopropyl)-31-(carboxymethyl)-7-[(carboxymethyl)carbamoyl]-13,46-bis(hydroxymethyl)-40-[(4-hydroxyphenyl)methyl]-10-methyl-9,12,15,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-34-(propan-2-yl)-5,51,56-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44,47-tetradecaazatricyclo[26.26.3.1^{3,53}]octapentaconta-1,3(58),53-trien-37-yl]propanoic acid
InChI key:KYNBQUMODKZUIJ-UDZSBARMSA-N

分子式:C77H118N26O25S3
分子量:1904.13
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]12CSCc3cc(CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)NCC(O)=O)cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N2)c3
SMILES:[H][C@]12CSCc3cc(CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)NCC(O)=O)cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N2)c3

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