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BioLiP

PDB CCD ID: 2TK
Number of entries in BioLiP: 4
Chemical formula: C18 H21 Br O2
InChI: InChI=1S/C18H21BrO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8H2,1H3
InChIKey: XMFJZZCTDKMLKQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCc1ccc(Oc2ccccc2Br)c(O)c1
OpenEye OEToolkits 1.7.6CCCCCCc1ccc(c(c1)O)Oc2ccccc2Br
ACDLabs 12.01Brc2ccccc2Oc1ccc(cc1O)CCCCCC
Name:2-(2-bromophenoxy)-5-hexylphenol
ChEMBL: CHEMBL4177124
ZINC: ZINC000098208272
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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