SEQ2FUN

BioLiP

PDB CCD ID: VHK
Number of entries in BioLiP: 1
Chemical formula: C17 H14 Cl N5 O
InChI: InChI=1S/C17H14ClN5O/c1-2-20-15-8-16(24)23-13-4-3-10(7-11(13)15)22-14-5-6-21-17(18)12(14)9-19/h3-8H,2H2,1H3,(H,21,22)(H2,20,23,24)
InChIKey: HQTXWNXINXRBIU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC1=CC(=O)Nc2ccc(Nc3ccnc(Cl)c3C#N)cc12
OpenEye OEToolkits 2.0.7CCNC1=CC(=O)Nc2c1cc(cc2)Nc3ccnc(c3C#N)Cl
Name:2-chloranyl-4-[[4-(ethylamino)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile
ChEMBL: CHEMBL5079963
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).