Structure of PDB 2b1g Chain D Binding Site BS01 |
>2b1g Chain D (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 | 13A |
InChI | InChI=1S/C9H12N4O7S/c14-1-3-5(15)6(16)9(20-3)13-2-10-4-7(13)11-21(18,19)12-8(4)17/h2-3,5-6,9,11,14-16H,1H2,(H,12,17)/t3-,5-,6-,9-/m1/s1 |
InChIKey | IHLOTZVBEUFDMD-UUOKFMHZSA-N |
SMILES | Software | SMILES |
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CACTVS 3.341 | OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)N[S](=O)(=O)Nc23 | CACTVS 3.341 | OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3C(=O)N[S](=O)(=O)Nc23 | OpenEye OEToolkits 1.5.0 | c1nc2c(n1C3C(C(C(O3)CO)O)O)NS(=O)(=O)NC2=O | OpenEye OEToolkits 1.5.0 | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NS(=O)(=O)NC2=O | ACDLabs 10.04 | O=C3NS(=O)(=O)Nc1c3ncn1C2OC(CO)C(O)C2O |
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Formula | C9 H12 N4 O7 S |
Name | 7-(3,4-DIHYDROXY-5R-HYDROXYMETHYLTETRAHYDROFURAN-2-YL)-2,2-DIOXO-1,2R,3R,7-TETRAHYDRO-2L6-IMIDAZO[4,5-C][1,2,6]THIADIAZIN-4S-ONE |
ChEMBL | CHEMBL485481 |
DrugBank | |
ZINC | ZINC000014979157
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PDB chain | 2b1g Chain D Residue 601
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