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BioLiP

PDB CCD ID: B9Z
Number of entries in BioLiP: 5
Chemical formula: C24 H22 O5 S
InChI: InChI=1S/C24H22O5S/c1-29-18-10-6-16(7-11-18)17-8-12-19(13-9-17)30-22-5-3-2-4-20(22)21(24(27)28)14-15-23(25)26/h2-13,21H,14-15H2,1H3,(H,25,26)(H,27,28)/t21-/m0/s1
InChIKey: KSEPBMMZVPGILK-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1)c2ccc(Sc3ccccc3[CH](CCC(O)=O)C(O)=O)cc2
OpenEye OEToolkits 2.0.6COc1ccc(cc1)c2ccc(cc2)Sc3ccccc3C(CCC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.6COc1ccc(cc1)c2ccc(cc2)Sc3ccccc3[C@H](CCC(=O)O)C(=O)O
CACTVS 3.385COc1ccc(cc1)c2ccc(Sc3ccccc3[C@H](CCC(O)=O)C(O)=O)cc2
Name:(2~{S})-2-[2-[4-(4-methoxyphenyl)phenyl]sulfanylphenyl]pentanedioic acid
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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