Structure of PDB 4r5p Chain A Binding Site BS04 |
| >4r5p Chain A (length=555) Species: 11678 (Human immunodeficiency virus type 1 BH10)
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VPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISK
IGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAG
LKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVL
PQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHR
TKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEK
DSWTVNDICKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEA
ELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNL
KTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWE
TWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRE
TKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTNS
QYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVD
KLVSA |
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| Ligand ID | 3JY |
| InChI | InChI=1S/C13H19N2O8P/c1-7-6-15(13(18)14-10(7)16)8-3-4-9(5-8)23-12(11(17)22-2)24(19,20)21/h6,8-9,12H,3-5H2,1-2H3,(H,14,16,18)(H2,19,20,21)/t8-,9+,12-/m1/s1 |
| InChIKey | VZWKSNLNIFIGPO-VDDIYKPWSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | COC(=O)[CH](O[CH]1CC[CH](C1)N2C=C(C)C(=O)NC2=O)[P](O)(O)=O | | ACDLabs 12.01 | O=C(OC)C(OC2CC(N1C=C(C(=O)NC1=O)C)CC2)P(=O)(O)O | | OpenEye OEToolkits 1.7.6 | CC1=CN(C(=O)NC1=O)C2CCC(C2)OC(C(=O)OC)P(=O)(O)O | | CACTVS 3.385 | COC(=O)[C@H](O[C@H]1CC[C@H](C1)N2C=C(C)C(=O)NC2=O)[P](O)(O)=O | | OpenEye OEToolkits 1.7.6 | CC1=CN(C(=O)NC1=O)[C@@H]2CC[C@@H](C2)O[C@@H](C(=O)OC)P(=O)(O)O |
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| Formula | C13 H19 N2 O8 P |
| Name | [(1R)-2-methoxy-1-{[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}-2-oxoethyl]phosphonic acid |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000263621159
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| PDB chain | 4r5p Chain A Residue 602
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