BioLiP

PDB

BioLiP

PDB CCD ID:

ZD9

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O

InChI:

InChI=1S/C14H15N3O/c1-4-5-15-8-11-7-12-13(6-9(11)2)16-10(3)17-14(12)18/h6-7,15H,8H2,1-3H3,(H,16,17,18)

InChIKey:

VHJQNTIPWBTKDM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CC#CNCc1cc2c(cc1C)N=C(NC2=O)C
CACTVS 3.370	CC#CNCc1cc2C(=O)NC(=Nc2cc1C)C
ACDLabs 12.01	O=C1c2cc(c(cc2N=C(N1)C)C)CNC#CC

Name:

2,7-dimethyl-6-[(prop-1-yn-1-ylamino)methyl]quinazolin-4(3H)-one

ZINC:

ZINC000095920937

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).