SEQ2FUN

BioLiP

PDB CCD ID: EGX
Number of entries in BioLiP: 2
Chemical formula: C22 H19 N3 O2
InChI: InChI=1S/C22H19N3O2/c26-21-17-4-1-2-5-18(17)22(27)20-16(6-3-7-19(20)21)14-12-24-25(13-14)15-8-10-23-11-9-15/h1-7,12-13,15,23H,8-11H2
InChIKey: RUCYSQLKCYBLDW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1c2ccccc2C(=O)c3c1cccc3c4cnn(c4)C5CCNCC5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)c3cccc(c3C2=O)c4cnn(c4)C5CCNCC5
Name:1-(1-piperidin-4-ylpyrazol-4-yl)anthracene-9,10-dione
ChEMBL: CHEMBL4594851
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).