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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: BVB
Number of entries in BioLiP: 2
Chemical formula: C14 H11 Br O2
InChI: InChI=1S/C14H11BrO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,16-17H/b2-1+
InChIKey: NCJVLKFAQIWASE-OWOJBTEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1/C=C/c2cc(cc(c2)O)O)Br
CACTVS 3.385Oc1cc(O)cc(C=Cc2ccc(Br)cc2)c1
ACDLabs 12.01Brc2ccc(/C=C/c1cc(O)cc(O)c1)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1C=Cc2cc(cc(c2)O)O)Br
CACTVS 3.385Oc1cc(O)cc(/C=C/c2ccc(Br)cc2)c1
Name:5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol
ChEMBL: CHEMBL2208038
ZINC: ZINC000002561223

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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