Name: Dalbavancin
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

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HIT ID:HIT214316397
Cas No:171500-79-1
常用名:Dalbavancin
别名:达巴万星, VER-001, VER 001, BI-397, BI397, BI 397, A-A-1 antibiotic
别名:达巴万星, VER-001, VER 001, BI-397, BI397, BI 397, A-A-1 antibiotic
IUPAC:(2S,3S,4R,5R,6S)-6-{[(1S,2R,19R,22R,33S,36R,39R,51S)-5,31-dichloro-51-{[3-(dimethylamino)propyl]carbamoyl}-2,30,43,48,60-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,27-trioxa-20,35,38,52,54,57-hexaazaundecacyclo[37.14.2.2^{3,6}.2^{14,17}.2^{19,33}.2^{23,26}.1^{8,12}.1^{28,32}.1^{40,44}.0^{10,36}.0^{45,50}]hexahexaconta-3,5,8,10,12(64),14,16,23,25,28,30,32(59),40,42,44(56),45(50),46,48,60,62,65-henicosaen-64-yl]oxy}-3,4-dihydroxy-5-(10-methylundecanamido)oxane-2-carboxylic acid
IUPAC:(2S,3S,4R,5R,6S)-6-{[(1S,2R,19R,22R,33S,36R,39R,51S)-5,31-dichloro-51-{[3-(dimethylamino)propyl]carbamoyl}-2,30,43,48,60-pentahydroxy-22-(methylamino)-21,34,37,53,55,58-hexaoxo-46-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7,13,27-trioxa-20,35,38,52,54,57-hexaazaundecacyclo[37.14.2.2^{3,6}.2^{14,17}.2^{19,33}.2^{23,26}.1^{8,12}.1^{28,32}.1^{40,44}.0^{10,36}.0^{45,50}]hexahexaconta-3,5,8,10,12(64),14,16,23,25,28,30,32(59),40,42,44(56),45(50),46,48,60,62,65-henicosaen-64-yl]oxy}-3,4-dihydroxy-5-(10-methylundecanamido)oxane-2-carboxylic acid
InChI key:IZJRUXNZMRDQJI-SZUNQUCBSA-N

分子式:C88H100Cl2N10O28
分子量:1816.71
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CN[C@@H]1c2ccc(Oc3cc(O)c(Cl)c(c3)[C@@H]3NC(=O)[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3ccc(O)c(c3)-c3c(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)cc(O)cc3[C@H](NC7=O)C(=O)NCCCN(C)C)c5O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)C(O)=O)cc4)NC1=O)c(O)c2
SMILES:CN[C@@H]1c2ccc(Oc3cc(O)c(Cl)c(c3)[C@@H]3NC(=O)[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3ccc(O)c(c3)-c3c(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)cc(O)cc3[C@H](NC7=O)C(=O)NCCCN(C)C)c5O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)CCCCCCCCC(C)C)C(O)=O)cc4)NC1=O)c(O)c2

Dalbavancin (BI-397) HCl 是一种半合成的脂糖肽抗生素，对革兰氏阳性细菌有杀菌活性。Dalbavancin 抑制金黄色葡萄球菌和炭疽芽孢杆菌的 MIC90分别为 0.06 μg/mL 和 0.25 μg/mL。

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