BioLiP

PDB

BioLiP

PDB CCD ID:

A1CGC

Number of entries in BioLiP:

Chemical formula:

C20 H14 N4 O2

InChI:

InChI=1S/C20H14N4O2/c25-19(7-4-14-8-11-21-12-9-14)23-15-5-6-18-17(13-15)24-20(26-18)16-3-1-2-10-22-16/h1-13H,(H,23,25)/b7-4+

InChIKey:

YTYCOCGXXYZNCR-QPJJXVBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccnc(c1)c2nc3cc(ccc3o2)NC(=O)/C=C/c4ccncc4
CACTVS 3.385	O=C(Nc1ccc2oc(nc2c1)c3ccccn3)C=Cc4ccncc4
OpenEye OEToolkits 3.1.0.0	c1ccnc(c1)c2nc3cc(ccc3o2)NC(=O)C=Cc4ccncc4
CACTVS 3.385	O=C(Nc1ccc2oc(nc2c1)c3ccccn3)/C=C/c4ccncc4
ACDLabs 14.52	O=C(/C=C/c1ccncc1)Nc1cc2nc(oc2cc1)c1ccccn1

Name:

(2E)-3-(pyridin-4-yl)-N-[2-(pyridin-2-yl)-1,3-benzoxazol-5-yl]prop-2-enamide

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).