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BioLiP

PDB CCD ID: HXK
Number of entries in BioLiP: 4
Chemical formula: C22 H28 O4 S
InChI: InChI=1S/C22H28O4S/c1-2-3-4-5-6-9-12-26-19-14-17(13-18(23)15-19)16-27-21-11-8-7-10-20(21)22(24)25/h7-8,10-11,13-15,23H,2-6,9,12,16H2,1H3,(H,24,25)
InChIKey: VWFBKLSSSBBNHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCCCCCOc1cc(O)cc(CSc2ccccc2C(O)=O)c1
ACDLabs 12.01O=C(O)c2ccccc2SCc1cc(O)cc(OCCCCCCCC)c1
OpenEye OEToolkits 1.7.2CCCCCCCCOc1cc(cc(c1)O)CSc2ccccc2C(=O)O
Name:2-{[3-hydroxy-5-(octyloxy)benzyl]sulfanyl}benzoic acid;
BPH-1182
ZINC: ZINC000584905774
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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