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BioLiP

PDB CCD ID: JPL
Number of entries in BioLiP: 1
Chemical formula: C19 H20 Cl2 O2
InChI: InChI=1S/C19H20Cl2O2/c20-15-7-9-18(16(21)12-15)23-19-8-6-14(11-17(19)22)10-13-4-2-1-3-5-13/h6-9,11-13,22H,1-5,10H2
InChIKey: AUJNRGORQMIJCP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cc(CC2CCCCC2)ccc1Oc3ccc(Cl)cc3Cl
OpenEye OEToolkits 1.7.6c1cc(c(cc1CC2CCCCC2)O)Oc3ccc(cc3Cl)Cl
ACDLabs 12.01c3(O)c(Oc1c(Cl)cc(cc1)Cl)ccc(CC2CCCCC2)c3
Name:5-(cyclohexylmethyl)-2-(2,4-dichlorophenoxy)phenol
ChEMBL: CHEMBL428260
ZINC: ZINC000029061284
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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