BioLiP

PDB

BioLiP

PDB CCD ID:

VBZ

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	OC[C@H]1C[C@@H]2[C@@H](O)[C@@H](O)[C@@]1(O)CN2Cc3ccccc3
ACDLabs 10.04	OCC2CC3N(Cc1ccccc1)CC2(O)C(O)C3O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CN2CC3(C(CC2C(C3O)O)CO)O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C[N@]2C[C@]3([C@H](C[C@@H]2[C@H]([C@H]3O)O)CO)O
CACTVS 3.341	OC[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, Lydia 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).