SEQ2FUN

BioLiP

PDB CCD ID: RL8
Number of entries in BioLiP: 2
Chemical formula: C19 H16 Cl N3 O2
InChI: InChI=1S/C19H16ClN3O2/c1-21-19(25)13-5-6-14-10-22-11-17(16(14)9-13)23-18(24)8-12-3-2-4-15(20)7-12/h2-7,9-11H,8H2,1H3,(H,21,25)(H,23,24)
InChIKey: MQGFIRADDQPUFN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
ACDLabs 12.01Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)C(=O)NC
OpenEye OEToolkits 2.0.7CNC(=O)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl
Name:4-[2-(3-chlorophenyl)acetamido]-N-methylisoquinoline-6-carboxamide
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).