SEQ2FUN

BioLiP

PDB CCD ID: 9CQ
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N4 O
InChI: InChI=1S/C18H18N4O/c1-22(2)16(23)11-12-7-9-13(10-8-12)17-14-5-3-4-6-15(14)20-18(19)21-17/h3-10H,11H2,1-2H3,(H2,19,20,21)
InChIKey: IYSIGMIQNYJRNC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(C)C(=O)Cc1ccc(cc1)c2c3ccccc3nc(n2)N
CACTVS 3.385CN(C)C(=O)Cc1ccc(cc1)c2nc(N)nc3ccccc23
Name:2-[4-(2-AMINOQUINAZOLIN-4-YL)PHENYL]-N,N-DIMETHYL-ACETAMIDE
ChEMBL: CHEMBL3794132
ZINC: ZINC000584905496
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).