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BioLiP

PDB CCD ID: S3I
Number of entries in BioLiP: 1
Chemical formula: C23 H23 N3 O3 S
InChI: InChI=1S/C23H23N3O3S/c1-14(27)15-7-9-19(10-8-15)29-23(2,3)22(28)26-18-6-4-5-16(11-18)17-12-20(21(24)25)30-13-17/h4-13H,1-3H3,(H3,24,25)(H,26,28)
InChIKey: FIJPVTLSUVVZPW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC(=O)c1ccc(cc1)OC(C)(C)C(=O)Nc2cccc(c2)c3cc(sc3)C(=N)N
CACTVS 3.385CC(=O)c1ccc(OC(C)(C)C(=O)Nc2cccc(c2)c3csc(c3)C(N)=N)cc1
OpenEye OEToolkits 3.1.0.0[H]/N=C(\c1cc(cs1)c2cccc(c2)NC(=O)C(C)(C)Oc3ccc(cc3)C(=O)C)/N
Name:~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-ethanoylphenoxy)-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)(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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