BioLiP

PDB

BioLiP

PDB CCD ID:

5HF

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-/m0/s1

InChIKey:

NIHBOOKOQZGYSF-QHCPKHFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	COCCN(C[C@H]1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385	COCCN(C[C@H]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3
CACTVS 3.385	COCCN(C[CH]1CCCN(C1)Cc2ccccc2)[S](=O)(=O)c3ccc4ccccc4c3
OpenEye OEToolkits 1.9.2	COCCN(CC1CCCN(C1)Cc2ccccc2)S(=O)(=O)c3ccc4ccccc4c3
ACDLabs 12.01	C4N(Cc1ccccc1)CC(CN(CCOC)S(=O)(=O)c3ccc2c(cccc2)c3)CC4

Name:

N-{[(3S)-1-benzylpiperidin-3-yl]methyl}-N-(2-methoxyethyl)naphthalene-2-sulfonamide

ZINC:

ZINC000584904815

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).