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BioLiP

PDB CCD ID: VC5
Number of entries in BioLiP: 2
Chemical formula: C23 H21 Cl O4
InChI: InChI=1S/C23H21ClO4/c1-28-23(27)21-18(22(24)20(26)14-19(21)25)12-11-16-9-5-6-10-17(16)13-15-7-3-2-4-8-15/h2-10,14,25-26H,11-13H2,1H3
InChIKey: RHHYIPFMHURXDZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Oc3cc(O)c(Cl)c(CCc1c(cccc1)Cc2ccccc2)c3C(OC)=O
OpenEye OEToolkits 2.0.6COC(=O)c1c(cc(c(c1CCc2ccccc2Cc3ccccc3)Cl)O)O
CACTVS 3.385COC(=O)c1c(O)cc(O)c(Cl)c1CCc2ccccc2Cc3ccccc3
Name:methyl 2-[2-(2-benzylphenyl)ethyl]-3-chloro-4,6-dihydroxybenzoate
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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