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BioLiP

PDB CCD ID: 2QJ
Number of entries in BioLiP: 2
Chemical formula: C16 H12 Br Cl F3 N O4 S
InChI: InChI=1S/C16H12BrClF3NO4S/c1-15(24,16(19,20)21)14(23)22-13-6-5-11(8-12(13)18)27(25,26)10-4-2-3-9(17)7-10/h2-8,24H,1H3,(H,22,23)/t15-/m1/s1
InChIKey: NPCYFKFOPWAEFV-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C](O)(C(=O)Nc1ccc(cc1Cl)[S](=O)(=O)c2cccc(Br)c2)C(F)(F)F
ACDLabs 12.01O=S(=O)(c1cc(Br)ccc1)c2ccc(NC(=O)C(O)(C)C(F)(F)F)c(Cl)c2
OpenEye OEToolkits 1.7.6CC(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)c2cccc(c2)Br)(C(F)(F)F)O
OpenEye OEToolkits 1.7.6C[C@@](C(=O)Nc1ccc(cc1Cl)S(=O)(=O)c2cccc(c2)Br)(C(F)(F)F)O
CACTVS 3.385C[C@@](O)(C(=O)Nc1ccc(cc1Cl)[S](=O)(=O)c2cccc(Br)c2)C(F)(F)F
Name:(2R)-N-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
ZINC: ZINC000098208238
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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