BioLiP

PDB

BioLiP

PDB CCD ID:

A1JDP

Number of entries in BioLiP:

Chemical formula:

C22 H26 N2 O2

InChI:

InChI=1S/C22H26N2O2/c1-3-11-23-12-10-18(16-23)17-24(13-14-26-2)22(25)21-9-8-19-6-4-5-7-20(19)15-21/h1,4-9,15,18H,10-14,16-17H2,2H3

InChIKey:

PEDMWTLVZNXASH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COCCN(C[C@@H]1CCN(C1)CC#C)C(=O)c2ccc3ccccc3c2
OpenEye OEToolkits 2.0.7	COCCN(CC1CCN(C1)CC#C)C(=O)c2ccc3ccccc3c2
CACTVS 3.385	COCCN(C[C@@H]1CCN(CC#C)C1)C(=O)c2ccc3ccccc3c2
CACTVS 3.385	COCCN(C[CH]1CCN(CC#C)C1)C(=O)c2ccc3ccccc3c2

Name:

~{N}-(2-methoxyethyl)-~{N}-[[(3~{R})-1-prop-2-ynylpyrrolidin-3-yl]methyl]naphthalene-2-carboxamide

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).