Structure of PDB 8svm Chain I Binding Site BS04 |
| >8svm Chain I (length=518) Species: 5833 (Plasmodium falciparum)
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SEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNP
GKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSV
AVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLF
RFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKAR
VYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEE
LKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNL
KAAPGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVS
KNSYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIA
TLTGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRA
TLNSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKA
RKPKGFGVRLLTEFVLND |
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| Ligand ID | WRC |
| InChI | InChI=1S/C20H21F3N2O3/c1-20(2,3)10-16(26)24-18(19(27)25-28)12-6-4-11(5-7-12)13-8-14(21)17(23)15(22)9-13/h4-9,18,28H,10H2,1-3H3,(H,24,26)(H,25,27)/t18-/m1/s1 |
| InChIKey | NRAVUPOEFDEIOQ-GOSISDBHSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CC(C)(C)CC(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2 | | ACDLabs 12.01 | Fc1cc(cc(F)c1F)c1ccc(cc1)C(NC(=O)CC(C)(C)C)C(=O)NO | | OpenEye OEToolkits 2.0.7 | CC(C)(C)CC(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO | | CACTVS 3.385 | CC(C)(C)CC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2 | | OpenEye OEToolkits 2.0.7 | CC(C)(C)CC(=O)N[C@H](c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO |
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| Formula | C20 H21 F3 N2 O3 |
| Name | N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-3,3-dimethylbutanamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 8svm Chain I Residue 704
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