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BioLiP

PDB CCD ID: PQR
Number of entries in BioLiP: 3
Chemical formula: C7 H8 N2 O3
InChI: InChI=1S/C7H8N2O3/c1-9(8-12)5-2-3-6(10)7(11)4-5/h2-4,10-11H,1H3
InChIKey: XAKAQCMEMMZUEO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=NN(c1cc(O)c(O)cc1)C
OpenEye OEToolkits 1.7.6CN(c1ccc(c(c1)O)O)N=O
CACTVS 3.370CN(N=O)c1ccc(O)c(O)c1
Name:4-[methyl(nitroso)amino]benzene-1,2-diol;
Methyl-3,4-dephostatin
ChEMBL: CHEMBL1256623
ZINC: ZINC000003870870
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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