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BioLiP

PDB CCD ID: JPN
Number of entries in BioLiP: 2
Chemical formula: C21 H18 Cl2 O2
InChI: InChI=1S/C21H18Cl2O2/c22-17-10-12-20(18(23)14-17)25-21-11-9-16(13-19(21)24)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-14,24H,4,7-8H2
InChIKey: MJRPBNSOVIMDHN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Oc1cc(CCCc2ccccc2)ccc1Oc3ccc(Cl)cc3Cl
ACDLabs 10.04Clc3cc(Cl)ccc3Oc1ccc(cc1O)CCCc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCCc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl
Name:2-(2,4-DICHLOROPHENOXY)-5-(3-PHENYLPROPYL)PHENOL
ChEMBL: CHEMBL259880
ZINC: ZINC000016052305
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)(download the PDF file).
  • 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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