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BioLiP

PDB CCD ID: 0HP
Number of entries in BioLiP: 1
Chemical formula: C22 H20 N4 O S
InChI: InChI=1S/C22H20N4OS/c23-22(24)19-12-17(15-4-2-1-3-5-15)20(28-19)13-26-21(27)11-14-6-7-16-8-9-25-18(16)10-14/h1-10,12,25H,11,13H2,(H3,23,24)(H,26,27)
InChIKey: WAEORJJUBJCLDZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)c1sc(CNC(=O)Cc2ccc3cc[nH]c3c2)c(c1)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2cc(sc2CNC(=O)Cc3ccc4cc[nH]c4c3)C(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc(c(s1)CNC(=O)Cc2ccc3cc[nH]c3c2)c4ccccc4)\N
Name:~{N}-[(5-carbamimidoyl-3-phenyl-thiophen-2-yl)methyl]-2-(1~{H}-indol-6-yl)ethanamide
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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