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BioLiP

PDB CCD ID: A1AVY
Number of entries in BioLiP: 1
Chemical formula: C20 H21 F3 N4 O3 S
InChI: InChI=1S/C20H21F3N4O3S/c1-14(28)27-8-7-15-13-16(5-6-17(15)27)31(29,30)26-11-9-25(10-12-26)19-4-2-3-18(24-19)20(21,22)23/h2-6,13H,7-12H2,1H3
InChIKey: LPPSOZAQNMLFLJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cccc(n4)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N3CCN(CC3)c4cccc(n4)C(F)(F)F
ACDLabs 12.01O=S(=O)(c1cc2CCN(C(C)=O)c2cc1)N1CCN(CC1)c1cccc(n1)C(F)(F)F
Name:1-(5-{4-[6-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indol-1-yl)ethan-1-one
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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