Structure of PDB 6m0t Chain D Binding Site BS02 |
| >6m0t Chain D (length=487) Species: 36329 (Plasmodium falciparum 3D7)
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PRLYFENRSKFIQDQKDKGINPYPHKFERTISIPEFIEKYKDLGNGEHLE
DTILNITGRIMRVSASGQKLRFFDLVGDGEKIQVLANYSFHNHEKGNFAE
CYDKIRRGDIVGIVGFPGKSKKGELSIFPKETILLSACLHMLPMKYGLKD
TEIRYRQRYLDLLINESSRHTFVTRTKIINFLRNFLNERGFFEVETPMMN
LIAGGANARPFITHHNDLDLDLYLRIATELPLKMLIVGGIDKVYEIGKVF
RNEGIDNTHNPEFTSCEFYWAYADYNDLIKWSEDFFSQLVYHLFGTYKIS
YNKDGPENQPIEIDFTPPYPKVSIVEEIEKVTNTILEQPFDSNETIEKMI
NIIKEHKIELPNPPTAAKLLDQLASHFIENKYNDKPFFIVEHPQIMSPLA
KYHRTKPGLTERLEMFICGKEVLNAYTELNDPFKQKECFQLDSAFCTSLE
YGLPPTGGLGLGIDRITMFLTNKNSIKDVILFPTMRP |
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| Ligand ID | EZ3 |
| InChI | InChI=1S/C16H20O6/c1-8-3-2-4-12(21-8)15(19)13-6-9-5-10(17)7-11(18)14(9)16(20)22-13/h5,7-8,12-13,15,17-19H,2-4,6H2,1H3/t8-,12+,13+,15+/m0/s1 |
| InChIKey | YVPGTQQTPNCAJJ-VFJFRJDUSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | C[C@H]1CCC[C@@H](O1)[C@@H](O)[C@H]2Cc3cc(O)cc(O)c3C(=O)O2 | | OpenEye OEToolkits 2.0.7 | CC1CCCC(O1)C(C2Cc3cc(cc(c3C(=O)O2)O)O)O | | OpenEye OEToolkits 2.0.7 | C[C@H]1CCC[C@@H](O1)[C@H]([C@H]2Cc3cc(cc(c3C(=O)O2)O)O)O | | CACTVS 3.385 | C[CH]1CCC[CH](O1)[CH](O)[CH]2Cc3cc(O)cc(O)c3C(=O)O2 |
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| Formula | C16 H20 O6 |
| Name | (3R)-3-[(R)-[(2R,6S)-6-methyloxan-2-yl]-oxidanyl-methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6m0t Chain D Residue 602
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