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BioLiP

PDB CCD ID: KOX
Number of entries in BioLiP: 2
Chemical formula: C11 H9 Cl N2 O S
InChI: InChI=1S/C11H9ClN2OS/c12-9-4-2-1-3-8(9)7-16-10-5-6-13-11(15)14-10/h1-4,6H,5,7H2
InChIKey: QZJFKUCKQQRGHU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CSC2=NC(=O)N=CC2)Cl
CACTVS 3.385Clc1ccccc1CSC2=NC(=O)N=CC2
Name:4-[(2-chlorophenyl)methylsulfanyl]-5~{H}-pyrimidin-2-one
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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