Structure of PDB 4rw8 Chain A Binding Site BS01 |
| >4rw8 Chain A (length=548) Species: 11678 (Human immunodeficiency virus type 1 BH10)
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VPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISK
IGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAG
LKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVL
PQGWKGSPAIFQSSMTKILEPFAAQNPDIVIYQYMDDLYVGSDLEIGQHR
TKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEK
DSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEA
ELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNL
KTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWE
TWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRE
TKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDS
QYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQ |
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| Ligand ID | 3X6 |
| InChI | InChI=1S/C21H16ClN3O4/c22-16-12-15(4-3-8-23)13-17(14-16)29-19-6-2-1-5-18(19)28-11-10-25-9-7-20(26)24-21(25)27/h1-7,9,12-14H,10-11H2,(H,24,26,27)/b4-3+ |
| InChIKey | QQWLDKMLZHRQRI-ONEGZZNKSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | Clc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(\C=C\C#N)c1 | | ACDLabs 12.01 | N#C\C=C\c3cc(Oc2ccccc2OCCN1C=CC(=O)NC1=O)cc(Cl)c3 | | OpenEye OEToolkits 1.7.6 | c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)C=CC#N | | CACTVS 3.385 | Clc1cc(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(C=CC#N)c1 | | OpenEye OEToolkits 1.7.6 | c1ccc(c(c1)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)/C=C/C#N |
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| Formula | C21 H16 Cl N3 O4 |
| Name | (2E)-3-(3-chloro-5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile |
| ChEMBL | CHEMBL3342966 |
| DrugBank | |
| ZINC | ZINC000222275052
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| PDB chain | 4rw8 Chain A Residue 601
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