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BioLiP

PDB CCD ID: 2UW
Number of entries in BioLiP: 2
Chemical formula: C17 H13 Cl F3 N3 O3 S2
InChI: InChI=1S/C17H13ClF3N3O3S2/c1-16(25,17(19,20)21)9-6-11(18)15(24-7-9)12-3-5-14(28-12)29(26,27)10-2-4-13(22)23-8-10/h2-8,25H,1H3,(H2,22,23)/t16-/m0/s1
InChIKey: KMKJDWRQGUEOJR-INIZCTEOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c2sc(c1ncc(cc1Cl)C(O)(C)C(F)(F)F)cc2)c3ccc(nc3)N
CACTVS 3.385C[C](O)(c1cnc(c(Cl)c1)c2sc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F
CACTVS 3.385C[C@](O)(c1cnc(c(Cl)c1)c2sc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F
OpenEye OEToolkits 1.7.6C[C@](c1cc(c(nc1)c2ccc(s2)S(=O)(=O)c3ccc(nc3)N)Cl)(C(F)(F)F)O
OpenEye OEToolkits 1.7.6CC(c1cc(c(nc1)c2ccc(s2)S(=O)(=O)c3ccc(nc3)N)Cl)(C(F)(F)F)O
Name:(2S)-2-(6-{5-[(6-aminopyridin-3-yl)sulfonyl]thiophen-2-yl}-5-chloropyridin-3-yl)-1,1,1-trifluoropropan-2-ol
ZINC: ZINC000098208302
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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