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BioLiP

PDB CCD ID: 5G3
Number of entries in BioLiP: 2
Chemical formula: C19 H14 Cl N O3
InChI: InChI=1S/C19H14ClNO3/c20-16-3-1-2-4-17(16)21-19(12-5-7-13(22)8-6-12)15-10-9-14(23)11-18(15)24/h1-11,22-24H/b21-19+
InChIKey: UIOWBFRSDFQEIM-XUTLUUPISA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Oc3ccc(/C(c1c(cc(cc1)O)O)=N\c2c(Cl)cccc2)cc3
OpenEye OEToolkits 1.9.2c1ccc(c(c1)/N=C(\c2ccc(cc2)O)/c3ccc(cc3O)O)Cl
CACTVS 3.385Oc1ccc(cc1)C(=Nc2ccccc2Cl)c3ccc(O)cc3O
OpenEye OEToolkits 1.9.2c1ccc(c(c1)N=C(c2ccc(cc2)O)c3ccc(cc3O)O)Cl
Name:4-[(E)-[(2-chlorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol
ChEMBL: CHEMBL3234630
ZINC: ZINC000169310738
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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