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BioLiP

PDB CCD ID: S2U
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N3 O3 S
InChI: InChI=1S/C22H23N3O3S/c1-22(2,28-18-9-7-17(27-3)8-10-18)21(26)25-16-6-4-5-14(11-16)15-12-19(20(23)24)29-13-15/h4-13H,1-3H3,(H3,23,24)(H,25,26)
InChIKey: ZQLNPUVERWATSL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(OC(C)(C)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N)cc1
OpenEye OEToolkits 3.1.0.0CC(C)(C(=O)Nc1cccc(c1)c2cc(sc2)C(=N)N)Oc3ccc(cc3)OC
OpenEye OEToolkits 3.1.0.0[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3ccc(cc3)OC)/N
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-methoxyphenoxy)-2-methyl-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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