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BioLiP

PDB CCD ID: 5EF
Number of entries in BioLiP: 7
Chemical formula: C17 H17 F3 N2 O5 S2
InChI: InChI=1S/C17H17F3N2O5S2/c18-12-13(19)17(28(24,25)8-7-23)15(14(20)16(12)29(21,26)27)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,26,27)/t11-/m0/s1
InChIKey: WMOJSIMFSAOOLP-NSHDSACASA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OCCS(=O)(c1c(c(c(S(=O)(=O)N)c(F)c1NC2CCc3c2cccc3)F)F)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CCC2Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F
CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(c(N[C@H]2CCc3ccccc23)c1F)[S](=O)(=O)CCO
CACTVS 3.385N[S](=O)(=O)c1c(F)c(F)c(c(N[CH]2CCc3ccccc23)c1F)[S](=O)(=O)CCO
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CC[C@@H]2Nc3c(c(c(c(c3S(=O)(=O)CCO)F)F)S(=O)(=O)N)F
Name:3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
ZINC: ZINC000208946567
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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