BioLiP

PDB

BioLiP

PDB CCD ID:

V37

Number of entries in BioLiP:

Chemical formula:

C22 H25 N O2

InChI:

InChI=1S/C22H25NO2/c24-22(18-9-5-2-6-10-18)25-21-15-19-11-12-20(16-21)23(19)14-13-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t19-,20+,21+

InChIKey:

ZVQCTZVWEBSXKK-AERCQKQUSA-N

SMILES:

Software	SMILES
CACTVS 3.352	O=C(OC1C[CH]2CC[CH](C1)N2CCc3ccccc3)c4ccccc4
OpenEye OEToolkits 1.6.1	c1ccc(cc1)CCN2[C@@H]3CC[C@H]2CC(C3)OC(=O)c4ccccc4
OpenEye OEToolkits 1.6.1	c1ccc(cc1)CCN2C3CCC2CC(C3)OC(=O)c4ccccc4
CACTVS 3.352	O=C(OC1C[C@H]2CC[C@@H](C1)N2CCc3ccccc3)c4ccccc4

Name:

[(1R,5S)-8-PHENETHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE

ChEMBL:

CHEMBL1947053

ZINC:

ZINC000101644896

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).