BioLiP

PDB

BioLiP

PDB CCD ID:

A1CGG

Number of entries in BioLiP:

Chemical formula:

C21 H16 N4 O2

InChI:

InChI=1S/C21H16N4O2/c1-14-3-2-10-23-20(14)21-25-17-13-16(5-6-18(17)27-21)24-19(26)7-4-15-8-11-22-12-9-15/h2-13H,1H3,(H,24,26)/b7-4-

InChIKey:

XHCBDVCQCRENEB-DAXSKMNVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cccnc1c2oc3ccc(NC(=O)C=Cc4ccncc4)cc3n2
OpenEye OEToolkits 3.1.0.0	Cc1cccnc1c2nc3cc(ccc3o2)NC(=O)C=Cc4ccncc4
OpenEye OEToolkits 3.1.0.0	Cc1cccnc1c2nc3cc(ccc3o2)NC(=O)/C=C\c4ccncc4
CACTVS 3.385	Cc1cccnc1c2oc3ccc(NC(=O)\C=C/c4ccncc4)cc3n2
ACDLabs 14.52	Cc1cccnc1c1nc2cc(ccc2o1)NC(=O)\C=C/c1ccncc1

Name:

(2Z)-N-[2-(3-methylpyridin-2-yl)-1,3-benzoxazol-5-yl]-3-(pyridin-4-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).