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BioLiP

PDB CCD ID: 1UP
Number of entries in BioLiP: 1
Chemical formula: C14 H15 N3 O3
InChI: InChI=1S/C14H15N3O3/c1-19-11-5-4-8-2-3-9(14(16)17)6-10(8)13(11)20-7-12(15)18/h2-6H,7H2,1H3,(H2,15,18)(H3,16,17)
InChIKey: ILLPJIZSGRJOPC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc2ccc(c(c2c1)OCC(=O)N)OC)\N
ACDLabs 12.01O=C(N)COc1c2c(ccc1OC)ccc(c2)C(=[N@H])N
OpenEye OEToolkits 1.7.6COc1ccc2ccc(cc2c1OCC(=O)N)C(=N)N
CACTVS 3.370COc1ccc2ccc(cc2c1OCC(N)=O)C(N)=N
Name:2-[(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxy]acetamide
ChEMBL: CHEMBL540173
ZINC: ZINC000042989240
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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