Structure of PDB 7lqu Chain A Binding Site BS01 |
| >7lqu 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 | YBD |
| InChI | InChI=1S/C17H16ClFN4O2S/c18-11-2-1-9(5-12(11)19)13-3-4-14(22-13)16(25)23-15(6-20)17-21-7-10(8-24)26-17/h1-5,7,15,22,24H,6,8,20H2,(H,23,25)/t15-/m1/s1 |
| InChIKey | BCGYPAUBMXRDJQ-OAHLLOKOSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | NC[CH](NC(=O)c1[nH]c(cc1)c2ccc(Cl)c(F)c2)c3sc(CO)cn3 | | OpenEye OEToolkits 2.0.7 | c1cc(c(cc1c2ccc([nH]2)C(=O)NC(CN)c3ncc(s3)CO)F)Cl | | OpenEye OEToolkits 2.0.7 | c1cc(c(cc1c2ccc([nH]2)C(=O)N[C@H](CN)c3ncc(s3)CO)F)Cl | | CACTVS 3.385 | NC[C@@H](NC(=O)c1[nH]c(cc1)c2ccc(Cl)c(F)c2)c3sc(CO)cn3 |
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| Formula | C17 H16 Cl F N4 O2 S |
| Name | ~{N}-[(1~{R})-2-azanyl-1-[5-(hydroxymethyl)-1,3-thiazol-2-yl]ethyl]-5-(4-chloranyl-3-fluoranyl-phenyl)-1~{H}-pyrrole-2-carboxamide |
| ChEMBL | CHEMBL5208836 |
| DrugBank | |
| ZINC |
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| PDB chain | 7lqu Chain A Residue 601
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