Name: 8K13-hz35-STING-D4-1203
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT218887431
Cas No:2228893-47-6
常用名:8K13-hz35-STING-D4-1203
IUPAC:N-[(1S)-1-{[(1S)-1-{[4-({[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-amino-9H-purin-9-yl)-9-fluoro-17-{5-fluoro-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3,18-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-12-yl]sulfanyl}methyl)phenyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]-6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamide
IUPAC:N-[(1S)-1-{[(1S)-1-{[4-({[(1R,6R,8R,9R,10R,15R,17R,18R)-8-(6-amino-9H-purin-9-yl)-9-fluoro-17-{5-fluoro-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3,18-dihydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-12-yl]sulfanyl}methyl)phenyl]carbamoyl}ethyl]carbamoyl}-2-methylpropyl]-6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamide
InChI key:MSZVAKYMNBEPOP-JTXJXWGSSA-N

分子式:C46H54F2N12O16P2S
分子量:1163.01
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12COP(=O)(O[C@@]3([H])[C@@H](F)[C@@H](O[C@]3([H])COP(O)(=O)O[C@]([H])([C@@H]1O)[C@@H](O2)n1cc(F)c2c1[nH]cnc2=O)n1cnc2c(N)ncnc12)SCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
SMILES:[H][C@@]12COP(=O)(O[C@@]3([H])[C@@H](F)[C@@H](O[C@]3([H])COP(O)(=O)O[C@]([H])([C@@H]1O)[C@@H](O2)n1cc(F)c2c1[nH]cnc2=O)n1cnc2c(N)ncnc12)SCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1

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