Structure of PDB 3c6t Chain A Binding Site BS01 |
| >3c6t Chain A (length=559) Species: 11706 (HIV-1 M:B_HXB2R)
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NSPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKIS
KIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPA
GLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNV
LPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQH
RTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPE
KDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEE
AELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKN
LKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETW
ETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANR
ETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTD
SQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQV
DKLVSAGIR |
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| Ligand ID | M14 |
| InChI | InChI=1S/C21H14Cl3N3O5S/c22-13-3-12(10-25)4-16(6-13)32-17-7-14(23)5-15(8-17)31-11-21(28)27-20-2-1-18(9-19(20)24)33(26,29)30/h1-9H,11H2,(H,27,28)(H2,26,29,30) |
| InChIKey | GYBNBRVJAPRVLI-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | N[S](=O)(=O)c1ccc(NC(=O)COc2cc(Cl)cc(Oc3cc(Cl)cc(c3)C#N)c2)c(Cl)c1 | | OpenEye OEToolkits 1.5.0 | c1cc(c(cc1S(=O)(=O)N)Cl)NC(=O)COc2cc(cc(c2)Cl)Oc3cc(cc(c3)Cl)C#N | | ACDLabs 10.04 | Clc3cc(ccc3NC(=O)COc2cc(Oc1cc(C#N)cc(Cl)c1)cc(Cl)c2)S(=O)(=O)N |
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| Formula | C21 H14 Cl3 N3 O5 S |
| Name | 2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide;
N-[4-(aminosulfonyl)-2-chlorophenyl]-2-[3-chloro-5-(3-chloro-5-cyanophenoxy)phenoxy]acetamide |
| ChEMBL | CHEMBL255689 |
| DrugBank | |
| ZINC | ZINC000029046166
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| PDB chain | 3c6t Chain A Residue 561
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