Structure of PDB 7lpw Chain A Binding Site BS01 |
| >7lpw Chain A (length=556) Species: 11676 (Human immunodeficiency virus 1)
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MVPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKIS
KIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPA
GLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNV
LPQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQH
RTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPE
KDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEE
AELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKN
LKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETW
ETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANR
ETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTD
SQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQV
DKLVSA |
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| Ligand ID | YBA |
| InChI | InChI=1S/C18H16F4N4O2S/c19-12-5-9(1-2-11(12)18(20,21)22)13-3-4-14(25-13)16(28)26-15(6-23)17-24-10(7-27)8-29-17/h1-5,8,15,25,27H,6-7,23H2,(H,26,28)/t15-/m0/s1 |
| InChIKey | ZKOITYDZLQYLNI-HNNXBMFYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | NC[C@H](NC(=O)c1[nH]c(cc1)c2ccc(c(F)c2)C(F)(F)F)c3scc(CO)n3 | | OpenEye OEToolkits 2.0.7 | c1cc(c(cc1c2ccc([nH]2)C(=O)NC(CN)c3nc(cs3)CO)F)C(F)(F)F | | OpenEye OEToolkits 2.0.7 | c1cc(c(cc1c2ccc([nH]2)C(=O)N[C@@H](CN)c3nc(cs3)CO)F)C(F)(F)F | | CACTVS 3.385 | NC[CH](NC(=O)c1[nH]c(cc1)c2ccc(c(F)c2)C(F)(F)F)c3scc(CO)n3 |
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| Formula | C18 H16 F4 N4 O2 S |
| Name | ~{N}-[(1~{S})-2-azanyl-1-[4-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-[3-fluoranyl-4-(trifluoromethyl)phenyl]-1~{H}-pyrrole-2-carboxamide |
| ChEMBL | CHEMBL4533529 |
| DrugBank | |
| ZINC |
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| PDB chain | 7lpw Chain A Residue 605
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