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BioLiP

PDB CCD ID: VC4
Number of entries in BioLiP: 2
Chemical formula: C22 H20 Cl N O4
InChI: InChI=1S/C22H20ClNO4/c1-28-22(27)20-16(21(23)19(26)13-18(20)25)10-9-15-8-5-11-24-17(15)12-14-6-3-2-4-7-14/h2-8,11,13,25-26H,9-10,12H2,1H3
InChIKey: XODLEZWUEQKVLO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)c1c(cc(c(c1CCc2cccnc2Cc3ccccc3)Cl)O)O
CACTVS 3.385COC(=O)c1c(O)cc(O)c(Cl)c1CCc2cccnc2Cc3ccccc3
ACDLabs 12.01Oc1cc(O)c(c(c1C(=O)OC)CCc3c(Cc2ccccc2)nccc3)Cl
Name:methyl 2-[2-(2-benzylpyridin-3-yl)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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