Structure of PDB 3cj5 Chain B Binding Site BS01 |
| >3cj5 Chain B (length=563) Species: 31647 (Hepatitis C virus subtype 1b)
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HHMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQ
KKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKS
KFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQP
EGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRV
EFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQ
AIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASA
ACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPG
DPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETAR
HTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGAC
YSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWR
HRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASRLDLSGWF
VAGYSGGDIYHSL |
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| Ligand ID | SX6 |
| InChI | InChI=1S/C22H30BrN3O4/c1-15-11-16(2)14-26(13-15)22(29)18-12-17(23)3-4-19(18)24-20(27)5-6-21(28)25-7-9-30-10-8-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,24,27)/t15-,16+ |
| InChIKey | DELARNBPJXTDBD-IYBDPMFKSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | CC1CC(CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)N3CCOCC3)Br)C | | OpenEye OEToolkits 1.5.0 | C[C@H]1C[C@H](CN(C1)C(=O)c2cc(ccc2NC(=O)CCC(=O)N3CCOCC3)Br)C | | CACTVS 3.341 | C[C@H]1C[C@@H](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N3CCOCC3 | | ACDLabs 10.04 | O=C(N1CCOCC1)CCC(=O)Nc3ccc(Br)cc3C(=O)N2CC(C)CC(C)C2 | | CACTVS 3.341 | C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2NC(=O)CCC(=O)N3CCOCC3 |
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| Formula | C22 H30 Br N3 O4 |
| Name | N-(4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}phenyl)-4-morpholin-4-yl-4-oxobutanamide |
| ChEMBL | CHEMBL402315 |
| DrugBank | DB08582 |
| ZINC | ZINC000024978180
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| PDB chain | 3cj5 Chain B Residue 571
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