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BioLiP

PDB CCD ID: J2Q
Number of entries in BioLiP: 2
Chemical formula: C16 H17 N3 O3
InChI: InChI=1S/C16H17N3O3/c1-2-22-13-5-3-4-12(14(13)20)16(21)19-11-8-6-10(7-9-11)15(17)18/h3-9,20H,2H2,1H3,(H3,17,18)(H,19,21)
InChIKey: OOGOBANMDCDQFM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1cccc(c1O)C(=O)Nc2ccc(cc2)C(N)=N
OpenEye OEToolkits 2.0.6[H]/N=C(/c1ccc(cc1)NC(=O)c2cccc(c2O)OCC)\N
OpenEye OEToolkits 2.0.6CCOc1cccc(c1O)C(=O)Nc2ccc(cc2)C(=N)N
Name:~{N}-(4-carbamimidoylphenyl)-3-ethoxy-2-oxidanyl-benzamide
ChEMBL: CHEMBL4596596
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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