BioLiP

PDB

BioLiP

PDB CCD ID:

N9R

Number of entries in BioLiP:

Chemical formula:

C16 H14 N4 O

InChI:

InChI=1S/C16H14N4O/c1-3-16(21)19-15-8-13(17-10-18-15)12-9-20(2)14-7-5-4-6-11(12)14/h3-10H,1H2,2H3,(H,17,18,19,21)

InChIKey:

JXDHZXSSDRPBDG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(c2cc(NC(=O)C=C)ncn2)c3ccccc13
OpenEye OEToolkits 2.0.7	Cn1cc(c2c1cccc2)c3cc(ncn3)NC(=O)C=C

Name:

~{N}-[6-(1-methylindol-3-yl)pyrimidin-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).