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BioLiP Library

PDB CCD ID: QKZ
Number of entries in BioLiP: 2
Chemical formula: C12 H10 Cl N3 O
InChI: InChI=1S/C12H10ClN3O/c13-10-4-2-9(3-5-10)8-11(17)16-12-14-6-1-7-15-12/h1-7H,8H2,(H,14,15,16,17)
InChIKey: RHMYHGQXWBKCMJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(CC(=O)Nc2ncccn2)cc1
OpenEye OEToolkits 2.0.7c1cnc(nc1)NC(=O)Cc2ccc(cc2)Cl
Name:2-(4-chlorophenyl)-~{N}-pyrimidin-2-yl-ethanamide
ChEMBL: CHEMBL1736728
ZINC: ZINC000000030531
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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