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BioLiP

PDB CCD ID: S0U
Number of entries in BioLiP: 1
Chemical formula: C21 H22 N4 O S
InChI: InChI=1S/C21H22N4OS/c1-21(2,25-16-8-4-3-5-9-16)20(26)24-17-10-6-7-14(11-17)15-12-18(19(22)23)27-13-15/h3-13,25H,1-2H3,(H3,22,23)(H,24,26)
InChIKey: ZFUZBVHGBLQGKL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Nc3ccccc3)\N
CACTVS 3.385CC(C)(Nc1ccccc1)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N
OpenEye OEToolkits 3.1.0.0CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Nc3ccccc3
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-methyl-2-phenylazanyl-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)(download the PDF file).
  • 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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