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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: 5J2
Number of entries in BioLiP: 2
Chemical formula: C19 H14 F N O3
InChI: InChI=1S/C19H14FNO3/c20-13-3-5-14(6-4-13)21-19(12-1-7-15(22)8-2-12)17-10-9-16(23)11-18(17)24/h1-11,22-24H/b21-19+
InChIKey: KZWDEXMYVJJSFV-XUTLUUPISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1/C(=N\c2ccc(cc2)F)/c3ccc(cc3O)O)O
CACTVS 3.385Oc1ccc(cc1)C(=Nc2ccc(F)cc2)c3ccc(O)cc3O
ACDLabs 12.01Oc1ccc(cc1)\C(=N/c2ccc(F)cc2)c3c(cc(cc3)O)O
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=Nc2ccc(cc2)F)c3ccc(cc3O)O)O
Name:4-[(E)-[(4-fluorophenyl)imino](4-hydroxyphenyl)methyl]benzene-1,3-diol
ChEMBL: CHEMBL3234634
ZINC: ZINC000169310744

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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