Structure of PDB 1thz Chain B Binding Site BS01 |
| >1thz Chain B (length=590) Species: 9031 (Gallus gallus)
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RQQLALLSVSEKAGLVEFARSLNALGLGLIASGGTATALRDAGLPVRDVS
DLTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMNKQDFSLVRVVVCN
LYPFVKTVSSPGVTVPEAVEKIDIGGVALLRAAAKNHARVTVVCDPADYS
SVAKEMAASKDKDTSVETRRHLALKAFTHTAQYDAAISDYFRKEYSKGVS
QLPLRYGMNPHQSPAQLYTTRPKLPLTVVNGSPGFINLCDALNAWQLVKE
LKQALGIPAAASFKHVSPAGAAVGIPLSEEEAQVCMVHDLHKTLTPLASA
YARSRGADRMSSFGDFIALSDICDVPTAKIISREVSDGVVAPGYEEEALK
ILSKKKNGGYCVLQMDPNYEPDDNEIRTLYGLQLMQKRNNAVIDRSLFKN
IVTKNKTLPESAVRDLIVASIAVKYTQSNSVCYAKDGQVIGIGAGQQSRI
HCTRLAGDKANSWWLRHHPRVLSMKFKAGVKRAEVSNAIDQYVTGTIGED
EDLVKWQAMFEEVPAQLTEAEKKQWIAKLTAVSLSSDAFFPFRDNVDRAK
RIGVQFIVAPSGSAADEVVIEACNELGITLIHTNLRLFHH |
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| Ligand ID | 326 |
| InChI | InChI=1S/C18H16N4O9S2/c1-9-7-11(32(26,27)28)4-6-15(9)22-17(23)16(10(2)21-22)20-19-14-8-12(33(29,30)31)3-5-13(14)18(24)25/h3-8,23H,1-2H3,(H,24,25)(H,26,27,28)(H,29,30,31)/b20-19+ |
| InChIKey | NOQURKNIKJDEPW-FMQUCBEESA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | Cc1cc(ccc1n2c(c(c(n2)C)N=Nc3cc(ccc3C(=O)O)S(=O)(=O)O)O)S(=O)(=O)O | | OpenEye OEToolkits 1.5.0 | Cc1cc(ccc1n2c(c(c(n2)C)/N=N/c3cc(ccc3C(=O)O)S(=O)(=O)O)O)S(=O)(=O)O | | CACTVS 3.341 | Cc1cc(ccc1n2nc(C)c(N=Nc3cc(ccc3C(O)=O)[S](O)(=O)=O)c2O)[S](O)(=O)=O | | ACDLabs 10.04 | O=S(=O)(O)c3cc(/N=N/c2c(nn(c1c(cc(cc1)S(=O)(=O)O)C)c2O)C)c(C(=O)O)cc3 |
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| Formula | C18 H16 N4 O9 S2 |
| Name | 2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)-1H-PYRAZOL-4-YL]DIAZENYL}-4-SULFOBENZOIC ACID;
2-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFO-PHENYL)-1H-PYRAZOL-4-YLAZO]-4-SULFO-BENZOIC ACID |
| ChEMBL | |
| DrugBank | DB03442 |
| ZINC | ZINC000004261853
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| PDB chain | 1thz Chain A Residue 4001
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