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BioLiP

PDB CCD ID: 0U9
Number of entries in BioLiP: 1
Chemical formula: C18 H14 F4 N2 O4 S
InChI: InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m1/s1
InChIKey: LKJPYSCBVHEWIU-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@](CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
CACTVS 3.370C[C](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
CACTVS 3.370C[C@@](O)(C[S](=O)(=O)c1ccc(F)cc1)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
ACDLabs 12.01Fc1ccc(cc1)S(=O)(=O)CC(O)(C(=O)Nc2cc(c(C#N)cc2)C(F)(F)F)C
Name:S-bicalutamide;
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide
ChEMBL: CHEMBL124881
ZINC: ZINC000000897408
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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