Structure of PDB 7rie Chain A Binding Site BS04 |
| >7rie Chain A (length=519) Species: 5833 (Plasmodium falciparum)
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ASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNN
PGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNS
VAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNL
FRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKA
RVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELE
ELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYN
LKAAPGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMV
SKNSYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDI
ATLTGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYR
ATLNSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFK
ARKPKGFGVRLLTEFVLND |
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| Ligand ID | 5IF |
| InChI | InChI=1S/C20H24N2O4/c1-20(2,3)19(25)21-17(18(24)22-26)16-10-8-15(9-11-16)14-6-4-13(12-23)5-7-14/h4-11,17,23,26H,12H2,1-3H3,(H,21,25)(H,22,24)/t17-/m1/s1 |
| InChIKey | RZJKOPJQCUYRDV-QGZVFWFLSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CC(C)(C)C(=O)NC(c1ccc(cc1)c2ccc(cc2)CO)C(=O)NO | | OpenEye OEToolkits 2.0.7 | CC(C)(C)C(=O)N[C@H](c1ccc(cc1)c2ccc(cc2)CO)C(=O)NO | | CACTVS 3.385 | CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2ccc(CO)cc2 | | ACDLabs 12.01 | OCc1ccc(cc1)c1ccc(cc1)C(NC(=O)C(C)(C)C)C(=O)NO | | CACTVS 3.385 | CC(C)(C)C(=O)N[CH](C(=O)NO)c1ccc(cc1)c2ccc(CO)cc2 |
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| Formula | C20 H24 N2 O4 |
| Name | N-{(1R)-2-(hydroxyamino)-1-[4'-(hydroxymethyl)[1,1'-biphenyl]-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7rie Chain A Residue 705
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