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BioLiP

PDB CCD ID: L7I
Number of entries in BioLiP: 2
Chemical formula: C14 H15 F N4 O2 S
InChI: InChI=1S/C14H15FN4O2S/c1-22(20,21)19-7-10(8-19)13-12(6-17-14(16)18-13)9-2-4-11(15)5-3-9/h2-6,10H,7-8H2,1H3,(H2,16,17,18)
InChIKey: TXIPIRKCLIOFPK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(C)(=O)N1CC(C1)c1nc(N)ncc1c1ccc(F)cc1
OpenEye OEToolkits 2.0.7CS(=O)(=O)N1CC(C1)c2c(cnc(n2)N)c3ccc(cc3)F
CACTVS 3.385C[S](=O)(=O)N1CC(C1)c2nc(N)ncc2c3ccc(F)cc3
Name:5-(4-fluorophenyl)-4-[1-(methanesulfonyl)azetidin-3-yl]pyrimidin-2-amine
ChEMBL: CHEMBL3448046
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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