Structure of PDB 2hwi Chain A Binding Site BS01 |
| >2hwi Chain A (length=559)
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HHSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLV
NTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRA
AKLQDCTMLVNGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPV
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRAR
SVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGY
SGGDIYHSL |
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| Ligand ID | VRX |
| InChI | InChI=1S/C18H15FN2O4S/c1-2-12-7-8-13(25-12)9-14-16(22)21-18(26-14)20-15(17(23)24)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,23,24)(H,20,21,22)/b14-9-/t15-/m0/s1 |
| InChIKey | RNEACARJKXYVND-MZLJFPOFSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CCc1oc(cc1)C=C2SC(=NC2=O)N[CH](C(O)=O)c3ccc(F)cc3 | | OpenEye OEToolkits 1.5.0 | CCc1ccc(o1)C=C2C(=O)N=C(S2)NC(c3ccc(cc3)F)C(=O)O | | OpenEye OEToolkits 1.5.0 | CCc1ccc(o1)\C=C/2\C(=O)N=C(S2)N[C@@H](c3ccc(cc3)F)C(=O)O | | CACTVS 3.341 | CCc1oc(cc1)\C=C2/SC(=NC2=O)N[C@H](C(O)=O)c3ccc(F)cc3 | | ACDLabs 10.04 | O=C(O)C(NC1=NC(=O)C(\S1)=C\c2oc(cc2)CC)c3ccc(F)cc3 |
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| Formula | C18 H15 F N2 O4 S |
| Name | (2S)-({(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}AMINO)(4-FLUOROPHENYL)ACETIC ACID |
| ChEMBL | CHEMBL221245 |
| DrugBank | DB08706 |
| ZINC | ZINC000034947225
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| PDB chain | 2hwi Chain A Residue 600
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