SEQ2FUN

BioLiP

PDB CCD ID: 88U
Number of entries in BioLiP: 2
Chemical formula: C17 H17 N3 O
InChI: InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3
InChIKey: SNHCRNMVYDHVDT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)N(C)c2nc(C)nc3ccccc23
OpenEye OEToolkits 2.0.6Cc1nc2ccccc2c(n1)N(C)c3ccc(cc3)OC
Name:N-(4-methoxyphenyl)-N,2-dimethyl-quinazolin-4-amine
ChEMBL: CHEMBL492399
DrugBank: DB05585
ZINC: ZINC000035978229
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).