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BioLiP

PDB CCD ID: RPK
Number of entries in BioLiP: 1
Chemical formula: C19 H16 Cl N3 O2
InChI: InChI=1S/C19H16ClN3O2/c1-12(24)22-16-6-5-14-10-21-11-18(17(14)9-16)23-19(25)8-13-3-2-4-15(20)7-13/h2-7,9-11H,8H2,1H3,(H,22,24)(H,23,25)
InChIKey: CKGZDMAYPZCRDY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cccc(c1)CC(=O)Nc1cncc2ccc(cc21)NC(C)=O
CACTVS 3.385CC(=O)Nc1ccc2cncc(NC(=O)Cc3cccc(Cl)c3)c2c1
OpenEye OEToolkits 2.0.7CC(=O)Nc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl
Name:N-(6-acetamidoisoquinolin-4-yl)-2-(3-chlorophenyl)acetamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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