BioLiP

PDB

BioLiP

PDB CCD ID:

J8X

Number of entries in BioLiP:

Chemical formula:

C19 H17 N3 O2

InChI:

InChI=1S/C19H17N3O2/c1-22(10-11-23)16-8-6-14(7-9-16)12-15(13-20)19-21-17-4-2-3-5-18(17)24-19/h2-9,12,23H,10-11H2,1H3/b15-12+

InChIKey:

PARAUTMXYRINAC-NTCAYCPXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(CCO)c1ccc(cc1)\C=C(C#N)\c2oc3ccccc3n2
CACTVS 3.385	CN(CCO)c1ccc(cc1)C=C(C#N)c2oc3ccccc3n2
OpenEye OEToolkits 2.0.7	CN(CCO)c1ccc(cc1)C=C(C#N)c2nc3ccccc3o2
OpenEye OEToolkits 2.0.7	CN(CCO)c1ccc(cc1)/C=C(\C#N)/c2nc3ccccc3o2

Name:

(~{E})-2-(1,3-benzoxazol-2-yl)-3-[4-[2-hydroxyethyl(methyl)amino]phenyl]prop-2-enenitrile

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).