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BioLiP

PDB CCD ID: SDM
Number of entries in BioLiP: 1
Chemical formula: C11 H12 N2 O S
InChI: InChI=1S/C11H12N2OS/c1-2-14-8-4-3-5-9-7(8)6-10(15-9)11(12)13/h3-6H,2H2,1H3,(H3,12,13)
InChIKey: LOIXMYZGPMLLIW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52N=C(N)c1cc2c(cccc2s1)OCC
OpenEye OEToolkits 2.0.7CCOc1cccc2c1cc(s2)C(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\c1cc2c(cccc2s1)OCC)/N
CACTVS 3.385CCOc1cccc2sc(cc12)C(N)=N
Name:4-ethoxy-1-benzothiophene-2-carboximidamide
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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