SEQ2FUN

BioLiP

PDB CCD ID: H0H
Number of entries in BioLiP: 1
Chemical formula: C21 H18 N4 O2
InChI: InChI=1S/C21H18N4O2/c1-24-13-16(11-22-24)23-20(26)19-14-25(12-15-7-3-2-4-8-15)21(27)18-10-6-5-9-17(18)19/h2-11,13-14H,12H2,1H3,(H,23,26)
InChIKey: VTTHLQZKGGQAGE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(NC(=O)C2=CN(Cc3ccccc3)C(=O)c4ccccc24)cn1
OpenEye OEToolkits 2.0.6Cn1cc(cn1)NC(=O)C2=CN(C(=O)c3c2cccc3)Cc4ccccc4
Name:~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-2-(phenylmethyl)isoquinoline-4-carboxamide
ChEMBL: CHEMBL4469510
ZINC: ZINC000071284939
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).