Structure of PDB 5hlf Chain A Binding Site BS03 |
| >5hlf Chain A (length=554) Species: 11678 (Human immunodeficiency virus type 1 BH10)
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PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKI
GPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGL
KKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLP
QGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRT
KIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKD
SWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAE
LELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLK
TGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWET
WWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRET
KLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQ
YALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDK
LVSA |
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| Ligand ID | 64A |
| InChI | InChI=1S/C13H16N2O7/c1-6-5-15(13(21)14-10(6)16)7-2-3-8(4-7)22-9(11(17)18)12(19)20/h5,7-9H,2-4H2,1H3,(H,17,18)(H,19,20)(H,14,16,21)/t7-,8+/m1/s1 |
| InChIKey | LBUPGXBDONMGHG-SFYZADRCSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC1=CN([C@@H]2CC[C@@H](C2)OC(C(O)=O)C(O)=O)C(=O)NC1=O | | OpenEye OEToolkits 2.0.4 | CC1=CN(C(=O)NC1=O)C2CCC(C2)OC(C(=O)O)C(=O)O | | OpenEye OEToolkits 2.0.4 | CC1=CN(C(=O)NC1=O)[C@@H]2CC[C@@H](C2)OC(C(=O)O)C(=O)O | | CACTVS 3.385 | CC1=CN([CH]2CC[CH](C2)OC(C(O)=O)C(O)=O)C(=O)NC1=O | | ACDLabs 12.01 | C1(=O)C(C)=CN(C(N1)=O)C2CCC(OC(C(=O)O)C(=O)O)C2 |
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| Formula | C13 H16 N2 O7 |
| Name | {[(1S,3R)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)cyclopentyl]oxy}propanedioic acid |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000263620688
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| PDB chain | 5hlf Chain A Residue 602
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