SEQ2FUN

BioLiP

PDB CCD ID: 582
Number of entries in BioLiP: 1
Chemical formula: C13 H13 N3 O
InChI: InChI=1S/C13H13N3O/c1-3-16-10-7-5-4-6-9(10)12-11(13(16)17)8(2)14-15-12/h4-7H,3H2,1-2H3,(H,14,15)
InChIKey: ASEHARDUZDZEKS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C2N(c1c(cccc1)c3c2c(nn3)C)CC
CACTVS 3.341CCN1C(=O)c2c(C)n[nH]c2c3ccccc13
OpenEye OEToolkits 1.5.0CCN1c2ccccc2-c3c(c(n[nH]3)C)C1=O
Name:5-ETHYL-3-METHYL-1,5-DIHYDRO-4H-PYRAZOLO[4,3-C]QUINOLIN-4-ONE
DrugBank: DB07158
ZINC: ZINC000005686913
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).