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BioLiP

PDB CCD ID: KM8
Number of entries in BioLiP: 3
Chemical formula: C14 H15 N3 O S
InChI: InChI=1S/C14H15N3OS/c1-2-13(18)17-11-5-3-4-9(6-11)10-7-12(14(15)16)19-8-10/h3-8H,2H2,1H3,(H3,15,16)(H,17,18)
InChIKey: GPXOTALYBUCFOP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N
CACTVS 3.385CCC(=O)Nc1cccc(c1)c2csc(c2)C(N)=N
OpenEye OEToolkits 2.0.7[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)CC)/N
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]propanamide
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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