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BioLiP

PDB CCD ID: W23
Number of entries in BioLiP: 2
Chemical formula: C10 H10 F3 N O3 S
InChI: InChI=1S/C10H10F3NO3S/c11-10(12,13)18(16,17)14-4-3-7-5-9(15)2-1-8(7)6-14/h1-2,5,15H,3-4,6H2
InChIKey: HADUTEDIBIZUBV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(cc1O)CCN(C2)S(=O)(=O)C(F)(F)F
OpenEye OEToolkits 1.7.0c1cc2c(cc1O)CC[N@](C2)S(=O)(=O)C(F)(F)F
CACTVS 3.370Oc1ccc2CN(CCc2c1)[S](=O)(=O)C(F)(F)F
ACDLabs 12.01FC(F)(F)S(=O)(=O)N2Cc1c(cc(O)cc1)CC2
Name:2-[(trifluoromethyl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
ChEMBL: CHEMBL1615276
ZINC: ZINC000064754986
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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