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BioLiP

PDB CCD ID: J2W
Number of entries in BioLiP: 2
Chemical formula: C15 H15 N3 O3
InChI: InChI=1S/C15H15N3O3/c1-21-12-4-2-3-11(13(12)19)15(20)18-10-7-5-9(6-8-10)14(16)17/h2-8,19H,1H3,(H3,16,17)(H,18,20)
InChIKey: FRAFAKWXNNKJCF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(/c1ccc(cc1)NC(=O)c2cccc(c2O)OC)\N
OpenEye OEToolkits 2.0.6COc1cccc(c1O)C(=O)Nc2ccc(cc2)C(=N)N
CACTVS 3.385COc1cccc(c1O)C(=O)Nc2ccc(cc2)C(N)=N
Name:~{N}-(4-carbamimidoylphenyl)-3-methoxy-2-oxidanyl-benzamide
ChEMBL: CHEMBL4476246
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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