SEQ2FUN

BioLiP

PDB CCD ID: QD5
Number of entries in BioLiP: 1
Chemical formula: C20 H20 N4 O3
InChI: InChI=1S/C20H20N4O3/c1-21-19(26)16-9-13(18(25)23-14-5-6-14)11-24(20(16)27)10-12-3-2-4-17-15(12)7-8-22-17/h2-4,7-9,11,14,22H,5-6,10H2,1H3,(H,21,26)(H,23,25)
InChIKey: PDCBJZVPIGAEBL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)C1=CC(=CN(C1=O)Cc2cccc3c2cc[nH]3)C(=O)NC4CC4
CACTVS 3.385CNC(=O)C1=CC(=CN(Cc2cccc3[nH]ccc23)C1=O)C(=O)NC4CC4
Name:~{N}5-cyclopropyl-1-(1~{H}-indol-4-ylmethyl)-~{N}3-methyl-2-oxidanylidene-pyridine-3,5-dicarboxamide
ChEMBL: CHEMBL4648431
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).