BioLiP

PDB

BioLiP

PDB CCD ID:

6YC

Number of entries in BioLiP:

Chemical formula:

C23 H28 N2 O2

InChI:

InChI=1S/C23H28N2O2/c1-3-12-24-13-6-7-19(17-24)18-25(14-15-27-2)23(26)22-11-10-20-8-4-5-9-21(20)16-22/h1,4-5,8-11,16,19H,6-7,12-15,17-18H2,2H3/t19-/m0/s1

InChIKey:

FTXYXGOUTSVXAQ-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	COCCN(C[C@H]1CCCN(C1)CC#C)C(=O)c2ccc3ccccc3c2
CACTVS 3.385	COCCN(C[CH]1CCCN(CC#C)C1)C(=O)c2ccc3ccccc3c2
CACTVS 3.385	COCCN(C[C@H]1CCCN(CC#C)C1)C(=O)c2ccc3ccccc3c2
OpenEye OEToolkits 2.0.5	COCCN(CC1CCCN(C1)CC#C)C(=O)c2ccc3ccccc3c2

Name:

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

ZINC:

ZINC000584904999

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).