SEQ2FUN

BioLiP

PDB CCD ID: 7AY
Number of entries in BioLiP: 2
Chemical formula: C24 H18 Cl N3 O4
InChI: InChI=1S/C24H18ClN3O4/c1-15-18-12-16(14-26)6-7-17(18)19(25)13-22(15)32-21-5-3-2-4-20(21)31-11-10-28-9-8-23(29)27-24(28)30/h2-9,12-13H,10-11H2,1H3,(H,27,29,30)
InChIKey: KFUNYNPQHKSQRQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(c1c(cc(cc1)C#N)c(C)c(c2)Oc4ccccc4OCCN3C=CC(=O)NC3=O)Cl
CACTVS 3.385Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(Cl)c4ccc(cc14)C#N
OpenEye OEToolkits 2.0.6Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)Cl)C#N
Name:5-chloro-7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-8-methyl-2-naphthonitrile;
JLJ651
ChEMBL: CHEMBL3937452
ZINC: ZINC000584905077
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).