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BioLiP

PDB CCD ID: 09W
Number of entries in BioLiP: 10
Chemical formula: C21 H19 N3 O2 S
InChI: InChI=1S/C21H19N3O2S/c22-20(23)17-11-16(13-5-2-1-3-6-13)18(27-17)12-24-21(25)15-8-4-7-14-9-10-26-19(14)15/h1-8,11H,9-10,12H2,(H3,22,23)(H,24,25)
InChIKey: RQRHDWNYROBPKE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(sc2CNC(=O)c3cccc4c3OCC4)C(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc(c(s1)CNC(=O)c2cccc3c2OCC3)c4ccccc4)\N
CACTVS 3.385NC(=N)c1sc(CNC(=O)c2cccc3CCOc23)c(c1)c4ccccc4
Name:~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran-7-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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