Structure of PDB 3eq7 Chain A Binding Site BS01 |
| >3eq7 Chain A (length=707) Species: 9823 (Sus scrofa)
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FQYPDVYRDETAIQDYHGHKVCDPYAWLEDPDSEQTKAFVEAQNKITVPF
LEQCPIRGLYKERMTELYDYPKYSCHFKKGKRYFYFYNTGLQNQRVLYVQ
DSLEGEARVFLDPNILSDDGTVALRGYAFSEDGEYFAYGLSASGSDWVTI
KFMKVDGAKELPDVLERVKFSCMAWTHDGKGMFYNAYPQQDGKSDGTETS
TNLHQKLYYHVLGTDQSEDILCAEFPDEPKWMGGAELSDDGRYVLLSIRE
GCDPVNRLWYCDLQQESNGITGILKWVKLIDNFEGEYDYVTNEGTVFTFK
TNRHSPNYRLINIDFTDPEESKWKVLVPEHEKDVLEWVACVRSNFLVLCY
LHDVKNTLQLHDLATGALLKIFPLEVGSVVGYSGQKKDTEIFYQFTSFLS
PGIIYHCDLTKEELEPRVFREVTVKGIDASDYQTVQIFYPSKDGTKIPMF
IVHKKGIKLDGSHPAFLYGYGGFNISITPNYSVSRLIFVRHMGGVLAVAN
IRGGGEYGETWHKGGILANKQNCFDDFQCAAEYLIKEGYTSPKRLTINGG
SNGGLLVATCANQRPDLFGCVIAQVGVMDMLKFHKYTIGHAWTTDYGCSD
SKQHFEWLIKYSPLHNVKLPEADDIQYPSMLLLTADHDDRVVPLHSLKFI
ATLQYIVGRSRKQNNPLLIHVDTKAGHGAGKPTAKVIEEVSDMFAFIARC
LNIDWIP |
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| Ligand ID | X99 |
| InChI | InChI=1S/C20H21F2N3O4/c21-20(22)11-15(19(29)23-8-3-4-9-23)25(12-20)16(26)7-10-24-17(27)13-5-1-2-6-14(13)18(24)28/h1-2,5-6,15H,3-4,7-12H2/t15-/m0/s1 |
| InChIKey | ZSXNPAWXICXNGZ-HNNXBMFYSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | FC1(F)C[C@H](N(C1)C(=O)CCN2C(=O)c3ccccc3C2=O)C(=O)N4CCCC4 | | ACDLabs 10.04 | FC4(F)CC(C(=O)N1CCCC1)N(C(=O)CCN3C(=O)c2ccccc2C3=O)C4 | | OpenEye OEToolkits 1.5.0 | c1ccc2c(c1)C(=O)N(C2=O)CCC(=O)N3CC(CC3C(=O)N4CCCC4)(F)F | | OpenEye OEToolkits 1.5.0 | c1ccc2c(c1)C(=O)N(C2=O)CCC(=O)N3CC(C[C@H]3C(=O)N4CCCC4)(F)F | | CACTVS 3.341 | FC1(F)C[CH](N(C1)C(=O)CCN2C(=O)c3ccccc3C2=O)C(=O)N4CCCC4 |
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| Formula | C20 H21 F2 N3 O4 |
| Name | 2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione |
| ChEMBL | CHEMBL458975 |
| DrugBank | DB08739 |
| ZINC | ZINC000039197308
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| PDB chain | 3eq7 Chain A Residue 711
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