SEQ2FUN

BioLiP

PDB CCD ID: RG9
Number of entries in BioLiP: 2
Chemical formula: C20 H19 Cl N2 O2
InChI: InChI=1S/C20H19ClN2O2/c1-20(2,25)15-6-7-17-14(10-15)11-22-12-18(17)23-19(24)9-13-4-3-5-16(21)8-13/h3-8,10-12,25H,9H2,1-2H3,(H,23,24)
InChIKey: OUTGZQNFEUVFAN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)O
CACTVS 3.385CC(C)(O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1
ACDLabs 12.01Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)C(C)(C)O
Name:2-(3-chlorophenyl)-N-[7-(2-hydroxypropan-2-yl)isoquinolin-4-yl]acetamide
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).