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BioLiP

PDB CCD ID: S3U
Number of entries in BioLiP: 1
Chemical formula: C24 H25 N3 O2 S
InChI: InChI=1S/C24H25N3O2S/c25-22(26)21-15-18(16-30-21)17-8-7-9-19(14-17)27-23(28)24(12-5-2-6-13-24)29-20-10-3-1-4-11-20/h1,3-4,7-11,14-16H,2,5-6,12-13H2,(H3,25,26)(H,27,28)
InChIKey: GDAOXESZCCHQMR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC(=N)c1scc(c1)c2cccc(NC(=O)C3(CCCCC3)Oc4ccccc4)c2
OpenEye OEToolkits 3.1.0.0[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C3(CCCCC3)Oc4ccccc4)/N
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)OC2(CCCCC2)C(=O)Nc3cccc(c3)c4cc(sc4)C(=N)N
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-phenoxy-cyclohexane-1-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)(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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