SEQ2FUN

BioLiP

PDB CCD ID: 12I
Number of entries in BioLiP: 2
Chemical formula: C13 H16 N4
InChI: InChI=1S/C13H16N4/c1-16-6-8-17(9-7-16)13-11-4-2-3-5-12(11)14-10-15-13/h2-5,10H,6-9H2,1H3
InChIKey: RDYFSMILBPHDCN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2c(N1CCN(C)CC1)c3ccccc3nc2
CACTVS 3.385CN1CCN(CC1)c2ncnc3ccccc23
OpenEye OEToolkits 1.9.2CN1CCN(CC1)c2c3ccccc3ncn2
Name:4-(4-METHYLPIPERAZIN-1-YL)QUINAZOLINE
ChEMBL: CHEMBL506969
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).