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BioLiP

PDB CCD ID: RJ3
Number of entries in BioLiP: 2
Chemical formula: C18 H13 Cl N2 O3
InChI: InChI=1S/C18H13ClN2O3/c19-14-3-1-2-11(6-14)7-17(22)21-16-10-20-9-13-8-12(18(23)24)4-5-15(13)16/h1-6,8-10H,7H2,(H,21,22)(H,23,24)
InChIKey: OOJDKYAMUUAETB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cccc(c1)CC(=O)Nc1cncc2cc(ccc21)C(=O)O
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)C(=O)O
CACTVS 3.385OC(=O)c1ccc2c(NC(=O)Cc3cccc(Cl)c3)cncc2c1
Name:4-[2-(3-chlorophenyl)acetamido]isoquinoline-7-carboxylic acid
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).
  • 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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