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BioLiP

PDB CCD ID: BKY
Number of entries in BioLiP: 1
Chemical formula: C24 H16 O5
InChI: InChI=1S/C24H16O5/c25-22-18-6-2-3-7-19(18)23(26)20(22)13-17-5-1-4-8-21(17)29-14-15-9-11-16(12-10-15)24(27)28/h1-13H,14H2,(H,27,28)
InChIKey: NRIDPHPNVUPLOD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(COc2ccccc2C=C3C(=O)c4ccccc4C3=O)cc1
ACDLabs 12.01c1(ccc(cc1)COc2c(cccc2)\C=C4/C(c3c(cccc3)C4=O)=O)C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C=C2C(=O)c3ccccc3C2=O)OCc4ccc(cc4)C(=O)O
Name:4-({2-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]phenoxy}methyl)benzoic acid
ChEMBL: CHEMBL1526763
ZINC: ZINC000000980559
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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