Structure of PDB 3i0r Chain A Binding Site BS01 |
| >3i0r Chain A (length=545) Species: 11706 (HIV-1 M:B_HXB2R)
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SPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISK
IGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAG
LKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVL
PQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHR
TKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEK
DSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEA
ELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNL
KTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWE
TWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRE
TKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDS
QYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGG |
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| Ligand ID | RT3 |
| InChI | InChI=1S/C19H20ClN3O4S2/c1-12-4-7-17-13(9-12)3-2-8-23(17)19(25)28-11-18(24)22-16-6-5-14(10-15(16)20)29(21,26)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)(H2,21,26,27) |
| InChIKey | AWAKIULNKVOBKE-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.6.1 | Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc3ccc(cc3Cl)S(=O)(=O)N | | CACTVS 3.352 | Cc1ccc2N(CCCc2c1)C(=O)SCC(=O)Nc3ccc(cc3Cl)[S](N)(=O)=O |
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| Formula | C19 H20 Cl N3 O4 S2 |
| Name | S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate;
S-(2-{[4-(aminosulfonyl)-2-chlorophenyl]amino}-2-oxoethyl) 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate |
| ChEMBL | CHEMBL1078535 |
| DrugBank | DB08494 |
| ZINC | ZINC000049014194
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| PDB chain | 3i0r Chain A Residue 601
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