Structure of PDB 3qgf Chain A Binding Site BS02 |
| >3qgf Chain A (length=534) Species: 31647 (Hepatitis C virus subtype 1b)
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SMSYTWTGALITPCYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKA
KASTVKAKLLSVEEACKLTPPHSARSKFGYGAKDVRNLSSKAVNHIRSVW
KDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKM
ALYDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTRC
FDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQN
CGYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVCGDDLVVI
CESAGTQEDEASLRAFTEAMTRYSAPPGDPPKPEYDLELITSCSSNVSVA
HDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARM
ILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIQRLHGLSAFS
LHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGK
YLFNWAVRTKLKLTPIPAALDLSSWFVAGYSGGD |
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| Ligand ID | 46F |
| InChI | InChI=1S/C24H23ClF3N5O5S/c1-37-17-4-2-16(3-5-17)14-29-23(34)20-15-32(22-11-10-21(25)30-31-22)12-13-33(20)39(35,36)19-8-6-18(7-9-19)38-24(26,27)28/h2-11,20H,12-15H2,1H3,(H,29,34)/t20-/m1/s1 |
| InChIKey | HCWZBSIWWSGFFI-HXUWFJFHSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.0 | COc1ccc(cc1)CNC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)OC(F)(F)F)c4ccc(nn4)Cl | | OpenEye OEToolkits 1.7.0 | COc1ccc(cc1)CNC(=O)[C@H]2CN(CCN2S(=O)(=O)c3ccc(cc3)OC(F)(F)F)c4ccc(nn4)Cl | | CACTVS 3.370 | COc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4ccc(Cl)nn4)cc1 | | ACDLabs 12.01 | O=S(=O)(c1ccc(OC(F)(F)F)cc1)N4C(C(=O)NCc2ccc(OC)cc2)CN(c3nnc(Cl)cc3)CC4 | | CACTVS 3.370 | COc1ccc(CNC(=O)[CH]2CN(CCN2[S](=O)(=O)c3ccc(OC(F)(F)F)cc3)c4ccc(Cl)nn4)cc1 |
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| Formula | C24 H23 Cl F3 N5 O5 S |
| Name | (2R)-4-(6-chloropyridazin-3-yl)-N-(4-methoxybenzyl)-1-{[4-(trifluoromethoxy)phenyl]sulfonyl}piperazine-2-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000066166058
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| PDB chain | 3qgf Chain A Residue 602
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