SEQ2FUN

BioLiP

PDB CCD ID: LQF
Number of entries in BioLiP: 1
Chemical formula: C22 H20 N6 O
InChI: InChI=1S/C22H20N6O/c23-11-19-18-8-9-27(13-16-5-2-1-3-6-16)14-20(18)22-26-25-15-28(22)21(19)24-12-17-7-4-10-29-17/h1-7,10,15,24H,8-9,12-14H2
InChIKey: QBTUKQKTXYTWPD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CN2CCc3c(c4nncn4c(c3C#N)NCc5ccco5)C2
CACTVS 3.385N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5
Name:5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile
ChEMBL: CHEMBL4096234
ZINC: ZINC000020676307
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).