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BioLiP

PDB CCD ID: 3WP
Number of entries in BioLiP: 1
Chemical formula: C11 H12 F2 N2 S
InChI: InChI=1S/C11H12F2N2S/c1-11(4-5-16-10(14)15-11)8-3-2-7(12)6-9(8)13/h2-3,6H,4-5H2,1H3,(H2,14,15)/t11-/m0/s1
InChIKey: JRYNZJXSUKTLGF-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1(CCSC(=N1)N)c2ccc(cc2F)F
ACDLabs 12.01Fc1ccc(c(F)c1)C2(N=C(SCC2)N)C
CACTVS 3.385C[C]1(CCSC(=N1)N)c2ccc(F)cc2F
OpenEye OEToolkits 1.9.2C[C@]1(CCSC(=N1)N)c2ccc(cc2F)F
CACTVS 3.385C[C@]1(CCSC(=N1)N)c2ccc(F)cc2F
Name:(4S)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
ChEMBL: CHEMBL3414702
ZINC: ZINC000221483782
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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