BioLiP

PDB

BioLiP

PDB CCD ID:

V63

Number of entries in BioLiP:

Chemical formula:

C14 H17 N O2

InChI:

InChI=1S/C14H17NO2/c16-14(10-4-2-1-3-5-10)17-13-8-11-6-7-12(9-13)15-11/h1-5,11-13,15H,6-9H2/t11-,12+,13+

InChIKey:

AZHSHGVBEAPALY-ITGUQSILSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	c1ccc(cc1)C(=O)OC2C[C@H]3CC[C@@H](C2)N3
OpenEye OEToolkits 1.6.1	c1ccc(cc1)C(=O)OC2CC3CCC(C2)N3
CACTVS 3.352	O=C(OC1C[C@H]2CC[C@@H](C1)N2)c3ccccc3
CACTVS 3.352	O=C(OC1C[CH]2CC[CH](C1)N2)c3ccccc3

Name:

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

ChEMBL:

CHEMBL1947049

ZINC:

ZINC000101644892

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).