Name: LNK2-S
Rating: 5 (10 reviews)

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sdf 文件

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类似物检索

HIT ID:HIT219136846
Cas No:2983134-61-6
常用名:LNK2-S
IUPAC:(2S,3S,4S,5R,6S)-6-{4-[(1S)-2-[(4S)-4-[({[({[({[({[({[({[(carbamoylmethyl)(methyl)carbamoyl]methyl}(methyl)carbamoyl)methyl](methyl)carbamoyl}methyl)(methyl)carbamoyl]methyl}(methyl)carbamoyl)methyl](methyl)carbamoyl}methyl)(methyl)carbamoyl]methyl}(methyl)carbamoyl)methyl](methyl)carbamoyl}methyl)(methyl)carbamoyl]-4-[2-(2-{2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]ethoxy}ethoxy)acetamido]butanamido]-1-({[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl}oxy)ethyl]-2-nitrophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC:(2S,3S,4S,5R,6S)-6-{4-[(1S)-2-[(4S)-4-[({[({[({[({[({[({[(carbamoylmethyl)(methyl)carbamoyl]methyl}(methyl)carbamoyl)methyl](methyl)carbamoyl}methyl)(methyl)carbamoyl]methyl}(methyl)carbamoyl)methyl](methyl)carbamoyl}methyl)(methyl)carbamoyl]methyl}(methyl)carbamoyl)methyl](methyl)carbamoyl}methyl)(methyl)carbamoyl]-4-[2-(2-{2-[3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamido]ethoxy}ethoxy)acetamido]butanamido]-1-({[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamoyl}oxy)ethyl]-2-nitrophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI key:CIJPHUWPZSNFNN-ZLMWYEHMSA-N

分子式:C87H112FN19O33
分子量:1970.951
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)O[C@H](CNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCN6C(=O)C=CC6=O)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(N)=O)c6ccc(O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)c(c6)N(=O)=O)c(c3Cn1c2=O)c45
SMILES:CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CC[C@H](NC(=O)O[C@H](CNC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCN6C(=O)C=CC6=O)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(N)=O)c6ccc(O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)c(c6)N(=O)=O)c(c3Cn1c2=O)c45

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