Structure of PDB 2ijn Chain B Binding Site BS01 |
| >2ijn Chain B (length=561) Species: 31647 (Hepatitis C virus subtype 1b)
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HHSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLV
NTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRA
AKLQDCTMLVNGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPV
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRAR
SVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGY
SGGDIYHSLSR |
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| Ligand ID | 221 |
| InChI | InChI=1S/C12H9F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)21-10(23)8(4-19)9(20)22/h1-3,8,10,21,23H,(H2,20,22)/t8?,10-/m1/s1 |
| InChIKey | ZTUMRSFHUOBXAC-LHIURRSHSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | NC(=O)[C@@H](C#N)[C@@H](S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F | | ACDLabs 10.04 | N#CC(C(=O)N)C(S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F | | OpenEye OEToolkits 1.5.0 | c1c(cc(cc1C(F)(F)F)NC(C(C#N)C(=O)N)S)C(F)(F)F | | CACTVS 3.341 | NC(=O)[CH](C#N)[CH](S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F |
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| Formula | C12 H9 F6 N3 O S |
| Name | (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE |
| ChEMBL | |
| DrugBank | DB06913 |
| ZINC |
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| PDB chain | 2ijn Chain B Residue 9366
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