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BioLiP

PDB CCD ID: P6U
Number of entries in BioLiP: 5
Chemical formula: C16 H18 F5 N3 S
InChI: InChI=1S/C16H18F5N3S/c1-14(4-5-25-13(22)24-14)10-6-9(11(17)7-12(10)18)8-23-15(2-3-15)16(19,20)21/h6-7,23H,2-5,8H2,1H3,(H2,22,24)/t14-/m0/s1
InChIKey: XKONRMXLBXCJAM-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@]1(CCSC(=N1)N)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F
ACDLabs 12.01
OpenEye OEToolkits 2.0.5		CC1(CCSC(=N1)N)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F
CACTVS 3.385C[C]1(CCSC(=N1)N)c2cc(CNC3(CC3)C(F)(F)F)c(F)cc2F
OpenEye OEToolkits 2.0.5C[C@]1(CCSC(=N1)N)c2cc(c(cc2F)F)CNC3(CC3)C(F)(F)F
Name:(4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
ChEMBL: CHEMBL4098403
ZINC: ZINC000584905685
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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