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BioLiP

PDB CCD ID: MG0
Number of entries in BioLiP: 2
Chemical formula: C18 H18 F6 N4 O3 S
InChI: InChI=1S/C18H18F6N4O3S/c19-17(20,21)16(29,18(22,23)24)12-1-3-13(4-2-12)27-7-9-28(10-8-27)32(30,31)14-5-6-15(25)26-11-14/h1-6,11,29H,7-10H2,(H2,25,26)
InChIKey: KSFOBWMWXKUTRU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)N2CCN(CC2)S(=O)(=O)c3ccc(nc3)N
CACTVS 3.385Nc1ccc(cn1)[S](=O)(=O)N2CCN(CC2)c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F
ACDLabs 12.01O=S(=O)(c1ccc(nc1)N)N3CCN(c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CC3
Name:2-(4-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;
AMG-5980
ChEMBL: CHEMBL3114000
ZINC: ZINC000098209174
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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