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BioLiP

PDB CCD ID: 4P9
Number of entries in BioLiP: 3
Chemical formula: C13 H11 Cl N2 O3
InChI: InChI=1S/C13H11ClN2O3/c14-9-2-4-10(5-3-9)16-15-7-8-1-6-11(17)13(19)12(8)18/h1-7,16-19H/b15-7+
InChIKey: RTAUGTZBLILHLD-VIZOYTHASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1NN=Cc2ccc(c(c2O)O)O)Cl
CACTVS 3.385Oc1ccc(\C=N\Nc2ccc(Cl)cc2)c(O)c1O
OpenEye OEToolkits 1.9.2c1cc(ccc1N/N=C/c2ccc(c(c2O)O)O)Cl
CACTVS 3.385Oc1ccc(C=NNc2ccc(Cl)cc2)c(O)c1O
ACDLabs 12.01c1cc(Cl)ccc1NN=[C@H]c2c(c(c(cc2)O)O)O
Name:4-{(E)-[2-(4-chlorophenyl)hydrazinylidene]methyl}benzene-1,2,3-triol
ChEMBL: CHEMBL3600948
ZINC: ZINC000005783922
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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