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BioLiP

PDB CCD ID: 2CN
Number of entries in BioLiP: 1
Chemical formula: C22 H27 Br O3 S
InChI: InChI=1S/C22H27BrO3S/c1-2-3-4-5-6-7-13-26-19-10-8-9-17(14-19)16-27-21-12-11-18(23)15-20(21)22(24)25/h8-12,14-15H,2-7,13,16H2,1H3,(H,24,25)
InChIKey: DMCLNIZKWQGPTM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCCOc1cccc(c1)CSc2ccc(cc2C(=O)O)Br
ACDLabs 12.01Brc2cc(c(SCc1cccc(OCCCCCCCC)c1)cc2)C(=O)O
CACTVS 3.370CCCCCCCCOc1cccc(CSc2ccc(Br)cc2C(O)=O)c1
Name:5-bromo-2-{[3-(octyloxy)benzyl]sulfanyl}benzoic acid
ZINC: ZINC000098208128
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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