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BioLiP

PDB CCD ID: VBZ
Number of entries in BioLiP: 2
Chemical formula: C15 H21 N O4
InChI: InChI=1S/C15H21NO4/c17-8-11-6-12-13(18)14(19)15(11,20)9-16(12)7-10-4-2-1-3-5-10/h1-5,11-14,17-20H,6-9H2/t11-,12-,13-,14-,15-/m1/s1
InChIKey: XOLGFLJPIWWVBX-KJWHEZOQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC[C@H]1C[C@@H]2[C@@H](O)[C@@H](O)[C@@]1(O)CN2Cc3ccccc3
ACDLabs 10.04OCC2CC3N(Cc1ccccc1)CC2(O)C(O)C3O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2CC3(C(CC2C(C3O)O)CO)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[N@]2C[C@]3([C@H](C[C@@H]2[C@H]([C@H]3O)O)CO)O
CACTVS 3.341OC[CH]1C[CH]2[CH](O)[CH](O)[C]1(O)CN2Cc3ccccc3
Name:(1R,4R,5R,7R,8R)-2-Benzyl-5-hydroxymethyl-2-aza-bicyclo[2.2.2]octane-4,7,8-triol
ZINC: ZINC000016052629
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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