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BioLiP

PDB CCD ID: 3RA
Number of entries in BioLiP: 7
Chemical formula: C17 H13 N3 O3
InChI: InChI=1S/C17H13N3O3/c21-16-13(8-11-6-7-14-15(9-11)23-10-22-14)19-17(20-16)18-12-4-2-1-3-5-12/h1-7,9H,8,10H2,(H,18,20,21)
InChIKey: ZDINVWCJHPMIKS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)NC2=NC(=O)C(=N2)Cc3ccc4c(c3)OCO4
CACTVS 3.370O=C1N=C(Nc2ccccc2)N=C1Cc3ccc4OCOc4c3
ACDLabs 12.01O=C1N=C(N=C1Cc2ccc3OCOc3c2)Nc4ccccc4
Name:5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one
ChEMBL: CHEMBL1738733
ZINC: ZINC000103526435
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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