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BioLiP

PDB CCD ID: 8IR
Number of entries in BioLiP: 2
Chemical formula: C25 H19 Cl N4 O3
InChI: InChI=1S/C25H19ClN4O3/c1-33-20-12-8-17(9-13-20)24(31)29-19-10-6-18(7-11-19)25(32)30(23-14-15-27-16-28-23)22-5-3-2-4-21(22)26/h2-16H,1H3,(H,29,31)
InChIKey: XGSDYBUNVFYCTB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)N(c3ccccc3Cl)c4ccncn4
CACTVS 3.385COc1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)N(c3ccncn3)c4ccccc4Cl
Name:N-{4-[(2-chlorophenyl)(pyrimidin-4-yl)carbamoyl]phenyl}-4-methoxybenzamide
ChEMBL: CHEMBL3752492
ZINC: ZINC000263621214
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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