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BioLiP Library

PDB CCD ID: 6WD
Number of entries in BioLiP: 1
Chemical formula: C15 H14 F2 N4 S
InChI: InChI=1S/C15H14F2N4S/c1-15(11-3-2-10(16)4-12(11)17)5-13(22-14(18)21-15)9-6-19-8-20-7-9/h2-4,6-8,13H,5H2,1H3,(H2,18,21)/t13-,15-/m0/s1
InChIKey: AHFBBIPUKVCJEP-ZFWWWQNUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5C[C@]1(C[C@H](SC(=N1)N)c2cncnc2)c3ccc(cc3F)F
CACTVS 3.385C[C]1(C[CH](SC(=N1)N)c2cncnc2)c3ccc(F)cc3F
OpenEye OEToolkits 2.0.5CC1(CC(SC(=N1)N)c2cncnc2)c3ccc(cc3F)F
CACTVS 3.385C[C@]1(C[C@H](SC(=N1)N)c2cncnc2)c3ccc(F)cc3F
Name:(4~{S},6~{S})-4-[2,4-bis(fluoranyl)phenyl]-4-methyl-6-pyrimidin-5-yl-5,6-dihydro-1,3-thiazin-2-amine
ChEMBL: CHEMBL4444341
ZINC: ZINC000221397873
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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