BioLiP

PDB

BioLiP

PDB CCD ID:

A1JOI

Number of entries in BioLiP:

Chemical formula:

C20 H23 N3 O2

InChI:

InChI=1S/C20H23N3O2/c24-20(22-17-6-2-1-3-7-17)25-19-16-8-11-23(12-9-16)18(19)13-15-5-4-10-21-14-15/h1-7,10,14,16,18-19H,8-9,11-13H2,(H,22,24)/t18-,19+/m0/s1

InChIKey:

PMTJTOSHJSYWNV-RBUKOAKNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=O)OC2C3CCN(C2Cc4cccnc4)CC3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=O)O[C@H]2[C@@H](N3CCC2CC3)Cc4cccnc4
CACTVS 3.385	O=C(Nc1ccccc1)O[CH]2C3CCN(CC3)[CH]2Cc4cccnc4
CACTVS 3.385	O=C(Nc1ccccc1)O[C@@H]2C3CCN(CC3)[C@H]2Cc4cccnc4

Name:

[(2~{S},3~{R})-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] ~{N}-phenylcarbamate

ChEMBL:

CHEMBL1258126

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).