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BioLiP

PDB CCD ID: IOA
Number of entries in BioLiP: 1
Chemical formula: C14 H12 F2 N2 O3 S
InChI: InChI=1S/C14H12F2N2O3S/c15-11-3-6-13(16)10(7-11)8-18-14(19)9-1-4-12(5-2-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)
InChIKey: KEGUALXMKQVDIO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Fc1ccc(F)cc1CNC(=O)c2ccc(cc2)S(=O)(=O)N
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NCc2cc(ccc2F)F)S(=O)(=O)N
CACTVS 3.341N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cc(F)ccc2F
Name:4-(AMINOSULFONYL)-N-[(2,5-DIFLUOROPHENYL)METHYL]-BENZAMIDE
DrugBank: DB03039

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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