Structure of PDB 3gol Chain B Binding Site BS01 |
| >3gol Chain B (length=559) Species: 420174 (Hepatitis C virus isolate HC-J4)
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SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSK
FGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPR
KPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFL
VNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIR
SLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACR
AAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPP
QPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTP
INSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSI
EPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRA
RSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAG
YSGGDIYHS |
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| Ligand ID | XND |
| InChI | InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1 |
| InChIKey | JJTPPGUNMJMPLY-QFIPXVFZSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | CC(=O)N1c2cccc(c2NC3=C(C1c4ccc(cc4Cl)Cl)C(=O)CC(C3)(C)C)O | | CACTVS 3.341 | CC(=O)N1[CH](c2ccc(Cl)cc2Cl)C3=C(CC(C)(C)CC3=O)Nc4c(O)cccc14 | | CACTVS 3.341 | CC(=O)N1[C@@H](c2ccc(Cl)cc2Cl)C3=C(CC(C)(C)CC3=O)Nc4c(O)cccc14 | | OpenEye OEToolkits 1.5.0 | CC(=O)N1c2cccc(c2NC3=C([C@@H]1c4ccc(cc4Cl)Cl)C(=O)CC(C3)(C)C)O | | ACDLabs 10.04 | Clc1ccc(c(Cl)c1)C3C4=C(Nc2c(cccc2O)N3C(=O)C)CC(CC4=O)(C)C |
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| Formula | C23 H22 Cl2 N2 O3 |
| Name | (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one |
| ChEMBL | CHEMBL466269 |
| DrugBank | DB08747 |
| ZINC | ZINC000040395712
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| PDB chain | 3gol Chain B Residue 579
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