Structure of PDB 1nhu Chain B Binding Site BS01 |
| >1nhu Chain B (length=557) Species: 31647 (Hepatitis C virus subtype 1b)
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SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLV
NTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRA
AKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPV
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRAR
SVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGY
SGGDIYH |
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| Ligand ID | 153 |
| InChI | InChI=1S/C24H18Cl2F3NO3/c25-18-9-10-19(20(26)13-18)22(31)30(14-16-7-4-8-17(11-16)24(27,28)29)21(23(32)33)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,32,33)/t21-/m0/s1 |
| InChIKey | LAJJKGIZTCCOHY-NRFANRHFSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=C(c1ccc(Cl)cc1Cl)N(C(C(=O)O)Cc2ccccc2)Cc3cccc(c3)C(F)(F)F | | OpenEye OEToolkits 1.5.0 | c1ccc(cc1)CC(C(=O)O)N(Cc2cccc(c2)C(F)(F)F)C(=O)c3ccc(cc3Cl)Cl | | OpenEye OEToolkits 1.5.0 | c1ccc(cc1)C[C@@H](C(=O)O)N(Cc2cccc(c2)C(F)(F)F)C(=O)c3ccc(cc3Cl)Cl | | CACTVS 3.341 | OC(=O)[CH](Cc1ccccc1)N(Cc2cccc(c2)C(F)(F)F)C(=O)c3ccc(Cl)cc3Cl | | CACTVS 3.341 | OC(=O)[C@H](Cc1ccccc1)N(Cc2cccc(c2)C(F)(F)F)C(=O)c3ccc(Cl)cc3Cl |
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| Formula | C24 H18 Cl2 F3 N O3 |
| Name | (2S)-2-[(2,4-DICHLORO-BENZOYL)-(3-TRIFLUOROMETHYL-BENZYL)-AMINO]-3-PHENYL-PROPIONIC ACID |
| ChEMBL | CHEMBL24547 |
| DrugBank | DB03605 |
| ZINC | ZINC000001554205
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| PDB chain | 1nhu Chain B Residue 6001
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