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BioLiP Library

PDB CCD ID: QTM
Number of entries in BioLiP: 1
Chemical formula: C14 H14 Cl F N2 O3 S
InChI: InChI=1S/C14H14ClFN2O3S/c15-12-8-10(1-3-13(12)16)21-14-4-2-11(22(18,19)20)7-9(14)5-6-17/h1-4,7-8H,5-6,17H2,(H2,18,19,20)
InChIKey: WDVWTPNEVTYLQC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1Oc2ccc(cc2CCN)S(=O)(=O)N)Cl)F
CACTVS 3.385NCCc1cc(ccc1Oc2ccc(F)c(Cl)c2)[S](N)(=O)=O
ACDLabs 12.01NCCc1cc(S(N)(=O)=O)ccc1Oc2ccc(c(Cl)c2)F
Name:3-(2-aminoethyl)-4-(3-chloro-4-fluorophenoxy)benzene-1-sulfonamide
ChEMBL: CHEMBL4636993
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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