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BioLiP

PDB CCD ID: RM3
Number of entries in BioLiP: 1
Chemical formula: C19 H18 Cl N3 O
InChI: InChI=1S/C19H18ClN3O/c1-23(2)16-6-7-17-14(10-16)11-21-12-18(17)22-19(24)9-13-4-3-5-15(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,24)
InChIKey: VLCYSYPHYNBYLW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl
ACDLabs 12.01Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)N(C)C
CACTVS 3.385CN(C)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1
Name:2-(3-chlorophenyl)-N-[7-(dimethylamino)isoquinolin-4-yl]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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