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BioLiP

PDB CCD ID: EN6
Number of entries in BioLiP: 2
Chemical formula: C24 H22 F3 N3 O3 S
InChI: InChI=1S/C24H22F3N3O3S/c1-14-21(23(33)28-8-9-31)20(13-32)30(29-14)19-7-3-5-16-12-18(34-22(16)19)11-15-4-2-6-17(10-15)24(25,26)27/h2-7,10,12,31-32H,8-9,11,13H2,1H3,(H,28,33)
InChIKey: VJMRKWPMFQGIPI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)c2cccc3c2sc(c3)Cc4cccc(c4)C(F)(F)F)CO)C(=O)NCCO
CACTVS 3.385Cc1nn(c(CO)c1C(=O)NCCO)c2cccc3cc(Cc4cccc(c4)C(F)(F)F)sc23
Name:N-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide
ChEMBL: CHEMBL4228912
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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