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BioLiP

PDB CCD ID: OBY
Number of entries in BioLiP: 1
Chemical formula: C18 H16 N2 O2 S2
InChI: InChI=1S/C18H16N2O2S2/c1-10(21)19-17-9-13-12(3-2-4-14(13)24-17)15-7-8-16(23-15)18(22)20-11-5-6-11/h2-4,7-9,11H,5-6H2,1H3,(H,19,21)(H,20,22)
InChIKey: VAHDZEQDAMISFZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(C1CC1)C(=O)c2ccc(s2)c3cccc4sc(cc34)NC(C)=O
CACTVS 3.385CC(=O)Nc1sc2cccc(c3sc(cc3)C(=O)NC4CC4)c2c1
OpenEye OEToolkits 2.0.7CC(=O)Nc1cc2c(cccc2s1)c3ccc(s3)C(=O)NC4CC4
Name:5-[2-(acetylamino)-1-benzothiophen-4-yl]-N-cyclopropylthiophene-2-carboxamide
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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