BioLiP

PDB

BioLiP

PDB CCD ID:

S3O

Number of entries in BioLiP:

Chemical formula:

C18 H21 N3 O

InChI:

InChI=1S/C18H21N3O/c1-11-6-4-7-14(12(11)2)18-15-8-5-9-19-16(15)10-17(21-18)20-13(3)22/h4,6-7,10,19H,5,8-9H2,1-3H3,(H,20,21,22)

InChIKey:

HKZLJFYLGVHCCO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cccc(c1C)c2c3c(cc(n2)NC(=O)C)NCCC3
ACDLabs 12.01	C2CNc1cc(NC(=O)C)nc(c1C2)c3cccc(c3C)C
CACTVS 3.385	CC(=O)Nc1cc2NCCCc2c(n1)c3cccc(C)c3C

Name:

N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]acetamide

ChEMBL:

CHEMBL4436749

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).