SEQ2FUN

BioLiP

PDB CCD ID: A1EN5
Number of entries in BioLiP: 2
Chemical formula: C21 H24 N4 O2
InChI: InChI=1S/C21H24N4O2/c1-3-5-6-20(26)24-19-10-8-16(13-22-19)15-7-9-18-17(12-15)21(27)25(11-4-2)14-23-18/h7-10,12-14H,3-6,11H2,1-2H3,(H,22,24,26)
InChIKey: CMSIAWXDJIGAGC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCC(=O)Nc1ccc(cn1)c2ccc3c(c2)C(=O)N(C=N3)CCC
CACTVS 3.385CCCCC(=O)Nc1ccc(cn1)c2ccc3N=CN(CCC)C(=O)c3c2
Name:~{N}-[5-(4-oxidanylidene-3-propyl-quinazolin-6-yl)pyridin-2-yl]pentanamide
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).