SEQ2FUN

BioLiP

PDB CCD ID: 8AJ
Number of entries in BioLiP: 8
Chemical formula: C20 H19 Cl N4
InChI: InChI=1S/C20H19ClN4/c1-24(2)11-10-19-22-23-20-13-16(14-6-4-3-5-7-14)17-12-15(21)8-9-18(17)25(19)20/h3-9,12-13H,10-11H2,1-2H3
InChIKey: LYLASWLQCMKZAT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4c(Cl)cc1c(n3c(cc1c2ccccc2)nnc3CCN(C)C)c4
OpenEye OEToolkits 2.0.6CN(C)CCc1nnc2n1c3ccc(cc3c(c2)c4ccccc4)Cl
CACTVS 3.385CN(C)CCc1nnc2cc(c3ccccc3)c4cc(Cl)ccc4n12
Name:2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine;
PF-02929366
ChEMBL: CHEMBL337420
ZINC: ZINC000027329107
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).