Structure of PDB 6yqa Chain BBB Binding Site BS03 |
| >6yqa Chain BBB (length=476) Species: 5062 (Aspergillus oryzae)
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ATPADWRSQSIYFLLTDRFARTDGSTTATCNTADQKYCGGTWQGIIDKLD
YIQGMGFTAIWITPVTAQLPQTTAYGDAYHGYWQQDIYSLNENYGTADDL
KALSSALHERGMYLMVDVVANHMGYDGAGSSVDYSVFKPFSSQDYFHPFC
FIQNYEDQTQVEDCWLGDNTVSLPDLDTTKDVVKNEWYDWVGSLVSNYSI
DGLRIDTVKHVQKDFWPGYNKAAGVYCIGEVLDGDPAYTCPYQNVMDGVL
NYPIYYPLLNAFKSTSGSMDDLYNMINTVKSDCPDSTLLGTFVENHDNPR
FASYTNDIALAKNVAAFIILNDGIPIIYAGQEQHYAGGNDPANREATWLS
GYPTDSELYKLIASANAIRNYAISKDTGFVTYKNWPIYKDDTTIAMRKGT
DGSQIVTILSNKGASGDSYTLSLSGAGYTAGQQLTEVIGCTTVTVGSDGN
VPVPMAGGLPRVLYPTEKLAGSKICS |
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| Ligand ID | P9Q |
| InChI | InChI=1S/C15H32N2O4/c16-7-5-3-1-2-4-6-8-17-12-9-13(19)15(21)14(20)11(12)10-18/h11-15,17-21H,1-10,16H2/t11-,12+,13-,14+,15+/m0/s1 |
| InChIKey | HEJOCOWXPPQFHY-XPABHHOTSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)NCCCCCCCCN | | CACTVS 3.385 | NCCCCCCCCN[CH]1C[CH](O)[CH](O)[CH](O)[CH]1CO | | OpenEye OEToolkits 2.0.7 | C1C(C(C(C(C1O)O)O)CO)NCCCCCCCCN | | CACTVS 3.385 | NCCCCCCCCN[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO |
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| Formula | C15 H32 N2 O4 |
| Name | (1~{S},2~{R},3~{R},4~{R},5~{R})-5-(8-azanyloctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6yqa Chain BBB Residue 507
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