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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: 3OQ
Number of entries in BioLiP: 5
Chemical formula: C18 H15 F4 N O3 S
InChI: InChI=1S/C18H15F4NO3S/c1-17(24,18(20,21)22)14-3-5-15(6-4-14)27(25,26)16-7-2-12(11-23)10-13(16)8-9-19/h2-7,10,24H,8-9H2,1H3/t17-/m0/s1
InChIKey: HRHAWLGWRWLWQL-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O
CACTVS 3.370C[C@](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F
ACDLabs 12.01O=S(=O)(c1ccc(cc1)C(O)(C)C(F)(F)F)c2ccc(C#N)cc2CCF
CACTVS 3.370C[C](O)(c1ccc(cc1)[S](=O)(=O)c2ccc(cc2CCF)C#N)C(F)(F)F
OpenEye OEToolkits 1.7.6C[C@](c1ccc(cc1)S(=O)(=O)c2ccc(cc2CCF)C#N)(C(F)(F)F)O
Name:3-(2-fluoroethyl)-4-({4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl}sulfonyl)benzonitrile
ZINC: ZINC000068267190

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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