BioLiP

PDB

BioLiP

PDB CCD ID:

V6K

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O3

InChI:

InChI=1S/C16H19N3O3/c17-12-14(11-13-1-3-15(20)4-2-13)16(21)18-5-6-19-7-9-22-10-8-19/h1-4,11,20H,5-10H2,(H,18,21)/b14-11+

InChIKey:

FJCWZDJYNREWJS-SDNWHVSQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=C(C#N)C(=O)NCCN2CCOCC2)O
OpenEye OEToolkits 2.0.7	c1cc(ccc1/C=C(\C#N)/C(=O)NCCN2CCOCC2)O
CACTVS 3.385	Oc1ccc(cc1)\C=C(/C#N)C(=O)NCCN2CCOCC2
CACTVS 3.385	Oc1ccc(cc1)C=C(C#N)C(=O)NCCN2CCOCC2

Name:

(~{E})-2-cyano-3-(4-hydroxyphenyl)-~{N}-(2-morpholin-4-ylethyl)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).