BioLiP

PDB

BioLiP

PDB CCD ID:

A1JC3

Number of entries in BioLiP:

Chemical formula:

C26 H32 N2 O3 S

InChI:

InChI=1S/C26H32N2O3S/c1-31-17-16-28(32(29,30)26-14-13-24-11-5-6-12-25(24)18-26)21-23-10-7-15-27(20-23)19-22-8-3-2-4-9-22/h2-6,8-9,11-14,18,23H,7,10,15-17,19-21H2,1H3/t23-/m1/s1

InChIKey:

NIHBOOKOQZGYSF-HSZRJFAPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COCCN(C[C@@H]1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385	COCCN(C[CH]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385	COCCN(C[C@@H]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 2.0.7	COCCN(CC1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3

Name:

N-(2-methoxyethyl)-N-[[(3R)-1-(phenylmethyl)piperidin-3-yl]methyl]naphthalene-2-sulfonamide;
N-([(3R)-1-benzylpiperidin-3-yl]methyl)-N-(2-methoxyethyl)naphthalene-2-sulfonamide

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).