Structure of PDB 8i39 Chain B Binding Site BS01 |
| >8i39 Chain B (length=538) Species: 3702 (Arabidopsis thaliana)
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FPITLKFVDVCYRVKERTILSGVTGMISPGEFMAVLGPSGSGKSTLLNAV
AGRLHGSNLTGKILINDGKITKQTLKRTGFVAQDDLLYPHLTVRETLVFV
ALLRLPRSLTRDVKLRAAESVISELGLTKCENTVVGNTFIRGISGGERKR
VSIAHELLINPSLLVLDEPTSGLDATAALRLVQTLAGLAHGKGKTVVTSI
HQPSSRVFQMFDTVLLLSEGKCLFVGKGRDAMAYFESVGFSPAFPMNPAD
FLLDLANGVCQVRQTLVTAYDTLLAITTCIATWFSQLCILLHRLLKERRH
ESFDLLRIFQVVAASILCGLMWWHSDYRDVHDRLGLLFFISIFWGVLPSF
NAVFTFPQERAIFTRERASGMYTLSSYFMAHVLGSLSMELVLPASFLTFT
YWMVYLRPGIVPFLLTLSVLLLYVLASQGLGLALGAAIMDAKKASTIVTV
TMLAFVLTGGYYVNKVPSGMVWMKYVSTTFYCYRLLVAIQYGSGEEILRM
LFVEEEVIGDVGMWTSVGVLFLMFFGYRVLAYLALRRI |
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| Ligand ID | A8S |
| InChI | InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 |
| InChIKey | JLIDBLDQVAYHNE-YKALOCIXSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 11.02 | O=C(O)\C=C(/C=C/C1(O)C(=CC(=O)CC1(C)C)C)C | | OpenEye OEToolkits 1.7.0 | CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C | | CACTVS 3.352 | CC(/C=C/[C@@]1(O)C(=CC(=O)CC1(C)C)C)=C/C(O)=O | | CACTVS 3.352 | CC(C=C[C]1(O)C(=CC(=O)CC1(C)C)C)=CC(O)=O | | OpenEye OEToolkits 1.7.0 | CC1=CC(=O)CC([C@]1(/C=C/C(=CC(=O)O)C)O)(C)C |
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| Formula | C15 H20 O4 |
| Name | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid;
(+)-abscisic acid;
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid |
| ChEMBL | CHEMBL288040 |
| DrugBank | DB16829 |
| ZINC | ZINC000004492870
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| PDB chain | 8i39 Chain B Residue 701
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