Structure of PDB 3rx8 Chain A Binding Site BS03 |
| >3rx8 Chain A (length=528) Species: 1388 (Alicyclobacillus acidocaldarius subsp. acidocaldarius)
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KSIFYNQVGYLISGDKRFWIQAHEPQPFALRTPEGQAVFAGMTKPVGGNW
YVGDFTALRVPGTYTLTVGTLEARVVIHRRAYRDVLEAMLRFFDYQLCGV
VLPEDEAGPWAHGACHTSDAKVFGTERALACPGGWHDAGDYGKYTVPAAK
AVADLLLAHEYFPAALAHVRPMRSVHRAPHLPPALEVAREEIAWLLTMQD
PATGGVYHKVTTPSFPPLDTRPEDDDAPLVLSPISYAATATFCAAMAHAA
LVYRPFDPALSSCCADAARRAYAWLGAHEMQPFHNPDGILTGEYGDAELR
DELLWASCALLRMTGDSAWARVCEPLLDLDLPWELGWADVALYGVMDYLR
TPRAAVSDDVRNKVKSRLLRELDALAAMAESHPFGIPMRDDDFIWGSNMV
LLNRAMAFLLAEGVGVLHPAAHTVAQRAADYLFGANPLGQCYVTGFGQRP
VRHPHHRPSVADDVDHPVPGMVVGGPNRHLQDEIARAQLAGRPAMEAYID
HQDSYSTNEVAVYWNSPAVFVIAALLEA |
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| Ligand ID | 9MR |
| InChI | InChI=1S/C12H23NO8/c14-3-5-1-13-2-6(16)11(5)21-12-10(19)9(18)8(17)7(4-15)20-12/h5-19H,1-4H2/t5-,6-,7-,8-,9+,10-,11-,12+/m1/s1 |
| InChIKey | LEOSSOWHBSKZSO-WUYFHPBOSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.5.0 | C1[C@@H]([C@H]([C@@H](CN1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO | | CACTVS 3.341 | OC[CH]1CNC[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O | | ACDLabs 10.04 | O(C1C(O)CNCC1CO)C2OC(C(O)C(O)C2O)CO | | OpenEye OEToolkits 1.5.0 | C1C(C(C(CN1)O)OC2C(C(C(C(O2)CO)O)O)O)CO | | CACTVS 3.341 | OC[C@H]1CNC[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O |
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| Formula | C12 H23 N O8 |
| Name | (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranoside;
CELLOBIOSE-LIKE ISOFAGOMINE;
(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucoside;
(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl D-glucoside;
(3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl glucoside |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000016052335
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| PDB chain | 3rx8 Chain A Residue 603
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