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BioLiP

PDB CCD ID: 14C
Number of entries in BioLiP: 2
Chemical formula: C14 H9 Cl N2 O2
InChI: InChI=1S/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3
InChIKey: YDJMWNHJNJVVMM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1cccc2C(=O)N(c3ccnc(Cl)c3)C(=O)c12
ACDLabs 10.04Clc1nccc(c1)N3C(=O)c2cccc(c2C3=O)C
OpenEye OEToolkits 1.5.0Cc1cccc2c1C(=O)N(C2=O)c3ccnc(c3)Cl
Name:2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione
ChEMBL: CHEMBL1229651
DrugBank: DB06860
ZINC: ZINC000039047805
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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