BioLiP

PDB

BioLiP

PDB CCD ID:

Q19

Number of entries in BioLiP:

Chemical formula:

C17 H16 N4 O

InChI:

InChI=1S/C17H16N4O/c1-9-6-14-15(20-17(19)21-16(14)18)8-13(9)12-5-3-4-11(7-12)10(2)22/h3-8H,1-2H3,(H4,18,19,20,21)

InChIKey:

OCMSAMCSELNFPL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(=O)c1cccc(c1)c2cc3nc(N)nc(N)c3cc2C
OpenEye OEToolkits 1.7.2	Cc1cc2c(cc1c3cccc(c3)C(=O)C)nc(nc2N)N
ACDLabs 12.01	O=C(c3cccc(c2c(cc1c(nc(nc1N)N)c2)C)c3)C

Name:

1-[3-(2,4-diamino-6-methylquinazolin-7-yl)phenyl]ethanone

ChEMBL:

CHEMBL1818120

ZINC:

ZINC000072116214

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).