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BioLiP

PDB CCD ID: WV9
Number of entries in BioLiP: 2
Chemical formula: C20 H33 N O5
InChI: InChI=1S/C20H33NO5/c1-26-12-10-16-8-6-15(7-9-16)5-3-2-4-11-21-13-18(23)20(25)19(24)17(21)14-22/h6-9,17-20,22-25H,2-5,10-14H2,1H3/t17-,18+,19-,20-/m1/s1
InChIKey: GOQWFJVPBWGABY-IYWMVGAKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCc1ccc(CCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
ACDLabs 12.01COCCc1ccc(cc1)CCCCCN1CC(O)C(O)C(O)C1CO
OpenEye OEToolkits 2.0.7COCCc1ccc(cc1)CCCCCN2CC(C(C(C2CO)O)O)O
OpenEye OEToolkits 2.0.7COCCc1ccc(cc1)CCCCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O
CACTVS 3.385COCCc1ccc(CCCCCN2C[CH](O)[CH](O)[CH](O)[CH]2CO)cc1
Name:(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{5-[4-(2-methoxyethyl)phenyl]pentyl}piperidine-3,4,5-triol
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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