BioLiP

PDB

BioLiP

PDB CCD ID:

V11

Number of entries in BioLiP:

Chemical formula:

C22 H25 N O3

InChI:

InChI=1S/C22H25NO3/c24-21(16-7-3-1-4-8-16)15-23-18-11-12-19(23)14-20(13-18)26-22(25)17-9-5-2-6-10-17/h1-10,18-21,24H,11-15H2/t18-,19+,20+,21-/m0/s1

InChIKey:

CAELFFAMXVUOKR-BQJUDKOJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	c1ccc(cc1)[C@H](CN2[C@H]3CC[C@@H]2CC(C3)OC(=O)c4ccccc4)O
CACTVS 3.352	O[C@@H](CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)c3ccccc3)c4ccccc4
CACTVS 3.352	O[CH](CN1[CH]2CC[CH]1CC(C2)OC(=O)c3ccccc3)c4ccccc4
OpenEye OEToolkits 1.6.1	c1ccc(cc1)C(CN2C3CCC2CC(C3)OC(=O)c4ccccc4)O

Name:

[(1S,5R)-8-[(2R)-2-HYDROXY-2-PHENYL-ETHYL]-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE

ChEMBL:

CHEMBL1947058

ZINC:

ZINC000101644909

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).