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BioLiP

PDB CCD ID: 8XY
Number of entries in BioLiP: 2
Chemical formula: C17 H11 Br N2 O S
InChI: InChI=1S/C17H11BrN2OS/c18-11-5-4-10-8-16(22-15(10)9-11)17(21)20-14-3-1-2-13-12(14)6-7-19-13/h1-9,19H,(H,20,21)
InChIKey: REBSMDZUSJUELV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4c3cc(C(Nc1cccc2nccc12)=O)sc3cc(Br)c4
CACTVS 3.385Brc1ccc2cc(sc2c1)C(=O)Nc3cccc4[nH]ccc34
OpenEye OEToolkits 2.0.6c1cc2c(cc[nH]2)c(c1)NC(=O)c3cc4ccc(cc4s3)Br
Name:6-bromo-N-(1H-indol-4-yl)-1-benzothiophene-2-carboxamide
ChEMBL: CHEMBL4555677
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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