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BioLiP

PDB CCD ID: 2UX
Number of entries in BioLiP: 2
Chemical formula: C20 H17 F3 N2 O3 S
InChI: InChI=1S/C20H17F3N2O3S/c1-19(26,20(21,22)23)15-6-2-13(3-7-15)14-4-8-16(9-5-14)29(27,28)17-10-11-18(24)25-12-17/h2-12,26H,1H3,(H2,24,25)/t19-/m0/s1
InChIKey: XOWBHNIRCZERRH-IBGZPJMESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1cnc(N)cc1)c3ccc(c2ccc(cc2)C(O)(C)C(F)(F)F)cc3
CACTVS 3.385C[C@](O)(c1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F
OpenEye OEToolkits 1.7.6CC(c1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O
OpenEye OEToolkits 1.7.6C[C@](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O
CACTVS 3.385C[C](O)(c1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F
Name:(2S)-2-{4'-[(6-aminopyridin-3-yl)sulfonyl]biphenyl-4-yl}-1,1,1-trifluoropropan-2-ol
ZINC: ZINC000098208303
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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