Structure of PDB 3ske Chain B Binding Site BS01 |
>3ske Chain B (length=558) Species: 420174 (Hepatitis C virus isolate HC-J4)
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SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQK KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSK FGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQRK PARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLV NTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRS LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRA AKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQ PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPI NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLGKALDCQIYGACYSIE PLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRAR SVRAKLLSQGGRAAICGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGY SGGDIYHS |
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Ligand ID | 054 |
InChI | InChI=1S/C22H14F3N5O4S/c23-22(24,25)11-1-2-15-12(6-11)17(30-19(31)13-8-35-9-14(13)28-21(30)34)18(20(32)33)29(15)7-10-3-4-27-16(26)5-10/h1-6,8-9H,7H2,(H2,26,27)(H,28,34)(H,32,33) |
InChIKey | DKKCMDSCGHLOLY-UHFFFAOYSA-N |
SMILES | Software | SMILES |
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ACDLabs 12.01 | FC(F)(F)c1ccc4c(c1)c(N3C(=O)c2cscc2NC3=O)c(C(=O)O)n4Cc5ccnc(N)c5 | OpenEye OEToolkits 1.7.2 | c1cc2c(cc1C(F)(F)F)c(c(n2Cc3ccnc(c3)N)C(=O)O)N4C(=O)c5cscc5NC4=O | CACTVS 3.370 | Nc1cc(Cn2c3ccc(cc3c(N4C(=O)Nc5cscc5C4=O)c2C(O)=O)C(F)(F)F)ccn1 |
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Formula | C22 H14 F3 N5 O4 S |
Name | 1-[(2-aminopyridin-4-yl)methyl]-3-(2,4-dioxo-1,2-dihydrothieno[3,4-d]pyrimidin-3(4H)-yl)-5-(trifluoromethyl)-1H-indole-2-carboxylic acid |
ChEMBL | CHEMBL1821962 |
DrugBank | |
ZINC | ZINC000072180461
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PDB chain | 3ske Chain B Residue 577
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