BioLiP

PDB

BioLiP

PDB CCD ID:

J0P

Number of entries in BioLiP:

Chemical formula:

C21 H18 N2 O3

InChI:

InChI=1S/C21H18N2O3/c24-21(17-6-4-15(5-7-17)16-8-10-22-11-9-16)23-14-18-2-1-3-19-20(18)26-13-12-25-19/h1-11H,12-14H2,(H,23,24)

InChIKey:

FWFHXPGGGOSSPF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c2c(c1)OCCO2)CNC(=O)c3ccc(cc3)c4ccncc4
CACTVS 3.385	O=C(NCc1cccc2OCCOc12)c3ccc(cc3)c4ccncc4
ACDLabs 12.01	n4ccc(c1ccc(cc1)C(=O)NCc2c3c(ccc2)OCCO3)cc4

Name:

N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide

ChEMBL:

CHEMBL4522042

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).