BioLiP

PDB

BioLiP

PDB CCD ID:

V6N

Number of entries in BioLiP:

Chemical formula:

C17 H19 N5 O2

InChI:

InChI=1S/C17H19N5O2/c18-11-15(9-13-1-2-14-12-20-21-16(14)10-13)17(23)19-3-4-22-5-7-24-8-6-22/h1-2,9-10,12H,3-8H2,(H,19,23)(H,20,21)/b15-9+

InChIKey:

DCPLXQDYVXXNNX-OQLLNIDSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c[nH]nc2cc1C=C(C#N)C(=O)NCCN3CCOCC3
OpenEye OEToolkits 2.0.7	c1cc2c[nH]nc2cc1/C=C(\C#N)/C(=O)NCCN3CCOCC3
CACTVS 3.385	O=C(NCCN1CCOCC1)C(=Cc2ccc3c[nH]nc3c2)C#N
CACTVS 3.385	O=C(NCCN1CCOCC1)C(=C/c2ccc3c[nH]nc3c2)/C#N

Name:

(~{E})-2-cyano-3-(2~{H}-indazol-6-yl)-~{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).