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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: U5E
Number of entries in BioLiP: 1
Chemical formula: C14 H13 N O S
InChI: InChI=1S/C14H13NOS/c1-15-14(16)12-8-10-7-6-9-4-2-3-5-11(9)13(10)17-12/h2-5,8H,6-7H2,1H3,(H,15,16)
InChIKey: ADOUOUVBTDMDIV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1cc2c(s1)-c3ccccc3CC2
CACTVS 3.385CNC(=O)c1sc2c(CCc3ccccc23)c1
Name:N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide;
~{N}-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;
N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;
N-Methyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxamide;
N-methyl-4,5-dihydrobenzo[g]benzothiophene-2-carboxamide;
N-methyl-4H,5H-naphtho[1,2-b]thiophene-2-carboxamide
ChEMBL: CHEMBL1560359
ZINC: ZINC000001405579

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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