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BioLiP

PDB CCD ID: WCU
Number of entries in BioLiP: 1
Chemical formula: C13 H12 N2 O2
InChI: InChI=1S/C13H12N2O2/c14-10-3-1-2-4-11(10)15-9-5-6-12-13(7-9)17-8-16-12/h1-7,15H,8,14H2
InChIKey: QMKMDIGODMXIIE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)N)Nc2ccc3c(c2)OCO3
CACTVS 3.385Nc1ccccc1Nc2ccc3OCOc3c2
Name:~{N}2-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
ChEMBL: CHEMBL2098035
ZINC: ZINC000020584586
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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