SEQ2FUN

BioLiP

PDB CCD ID: 4YT
Number of entries in BioLiP: 1
Chemical formula: C14 H15 N3 O
InChI: InChI=1S/C14H15N3O/c1-4-13-15-16-14-7-9(2)11-6-5-10(18-3)8-12(11)17(13)14/h5-8H,4H2,1-3H3
InChIKey: USUCVCYKXJVXOI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CCc1n2c(nn1)cc(c3c2cc(cc3)OC)C
OpenEye OEToolkits 1.9.2CCc1nnc2n1c3cc(ccc3c(c2)C)OC
CACTVS 3.385CCc1nnc2cc(C)c3ccc(OC)cc3n12
Name:1-ethyl-8-methoxy-5-methyl[1,2,4]triazolo[4,3-a]quinoline
ZINC: ZINC000000127917
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).