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BioLiP

PDB CCD ID: 5MS
Number of entries in BioLiP: 1
Chemical formula: C18 H18 N4 O2 S
InChI: InChI=1S/C18H18N4O2S/c1-13-8-9-15(10-16(13)22-25(2,23)24)21-18-11-17(19-12-20-18)14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20,21)
InChIKey: CXQRKICWSCAUGW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(Nc1c(ccc(c1)Nc3ncnc(c2ccccc2)c3)C)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1NS(=O)(=O)C)Nc2cc(ncn2)c3ccccc3
CACTVS 3.341Cc1ccc(Nc2cc(ncn2)c3ccccc3)cc1N[S](C)(=O)=O
Name:N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide
ChEMBL: CHEMBL469117
DrugBank: DB07175
ZINC: ZINC000039205138
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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