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BioLiP

PDB CCD ID: 0B7
Number of entries in BioLiP: 7
Chemical formula: C21 H18 N4 O S
InChI: InChI=1S/C21H18N4OS/c22-20(23)18-11-16(13-4-2-1-3-5-13)19(27-18)12-25-21(26)15-7-6-14-8-9-24-17(14)10-15/h1-11,24H,12H2,(H3,22,23)(H,25,26)
InChIKey: AWDSOCIOIXYPGZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(sc2CNC(=O)c3ccc4cc[nH]c4c3)C(=N)N
CACTVS 3.385NC(=N)c1sc(CNC(=O)c2ccc3cc[nH]c3c2)c(c1)c4ccccc4
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc(c(s1)CNC(=O)c2ccc3cc[nH]c3c2)c4ccccc4)\N
Name:~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-1~{H}-indole-6-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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