Structure of PDB 4jvq Chain B Binding Site BS01 |
| >4jvq Chain B (length=560) Species: 420174 (Hepatitis C virus isolate HC-J4)
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SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSK
FGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQPG
RKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEF
LVNTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAI
RSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAAC
RAAKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDP
PQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHT
PINSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYS
IEPLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHR
ARSVRAKLLSQGGRAATCGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVA
GYSGGDIYHS |
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| Ligand ID | 1ML |
| InChI | InChI=1S/C32H36N2O6/c1-20(2)34(31(36)23-7-5-21(3)6-8-23)29-18-17-27(19-28(29)32(37)38)40-26-15-11-24(12-16-26)33-30(35)22-9-13-25(39-4)14-10-22/h9-21,23H,5-8H2,1-4H3,(H,33,35)(H,37,38)/t21-,23- |
| InChIKey | QTXXVFNPTKTUBW-AFARHQOCSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.370 | COc1ccc(cc1)C(=O)Nc2ccc(Oc3ccc(N(C(C)C)C(=O)[CH]4CC[CH](C)CC4)c(c3)C(O)=O)cc2 | | OpenEye OEToolkits 1.7.6 | CC1CCC(CC1)C(=O)N(c2ccc(cc2C(=O)O)Oc3ccc(cc3)NC(=O)c4ccc(cc4)OC)C(C)C | | ACDLabs 12.01 | O=C(N(c3ccc(Oc2ccc(NC(=O)c1ccc(OC)cc1)cc2)cc3C(=O)O)C(C)C)C4CCC(C)CC4 | | CACTVS 3.370 | COc1ccc(cc1)C(=O)Nc2ccc(Oc3ccc(N(C(C)C)C(=O)[C@H]4CC[C@H](C)CC4)c(c3)C(O)=O)cc2 |
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| Formula | C32 H36 N2 O6 |
| Name | 5-{4-[(4-methoxybenzoyl)amino]phenoxy}-2-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}benzoic acid |
| ChEMBL | CHEMBL3121342 |
| DrugBank | |
| ZINC |
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| PDB chain | 4jvq Chain B Residue 602
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