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BioLiP Library

PDB CCD ID: 79Z
Number of entries in BioLiP: 4
Chemical formula: C22 H23 F N2 O5 S
InChI: InChI=1S/C22H23FN2O5S/c1-24-22(27)20-17-11-16(13-3-4-13)18(25(9-10-26)31(2,28)29)12-19(17)30-21(20)14-5-7-15(23)8-6-14/h5-8,11-13,26H,3-4,9-10H2,1-2H3,(H,24,27)
InChIKey: WTDWVLJJJOTABN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNC(=O)c1c2cc(c(cc2oc1c3ccc(cc3)F)N(CCO)S(=O)(=O)C)C4CC4
CACTVS 3.341CNC(=O)c1c(oc2cc(N(CCO)[S](C)(=O)=O)c(cc12)C3CC3)c4ccc(F)cc4
ACDLabs 10.04O=S(=O)(N(c3c(cc1c(oc(c1C(=O)NC)c2ccc(F)cc2)c3)C4CC4)CCO)C
Name:5-cyclopropyl-2-(4-fluorophenyl)-6-[(2-hydroxyethyl)(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
ChEMBL: CHEMBL1092581
DrugBank: DB07238
ZINC: ZINC000030691787
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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