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BioLiP

PDB CCD ID: 5CH
Number of entries in BioLiP: 1
Chemical formula: C18 H15 Cl N2 O2 S
InChI: InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
InChIKey: MNJVRJDLRVPLFE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(cn1)c2c(cc(cn2)Cl)c3ccc(cc3)S(=O)(=O)C
CACTVS 3.341Cc1ccc(cn1)c2ncc(Cl)cc2c3ccc(cc3)[S](C)(=O)=O
ACDLabs 10.04O=S(=O)(c3ccc(c2cc(Cl)cnc2c1cnc(cc1)C)cc3)C
Name:5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-2,3'-bipyridine
ChEMBL: CHEMBL416146
DrugBank: DB01628
ZINC: ZINC000000579472
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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