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BioLiP

PDB CCD ID: QVP
Number of entries in BioLiP: 2
Chemical formula: C19 H17 N O2 S
InChI: InChI=1S/C19H17NO2S/c21-19(22)18-17(15-11-5-2-6-12-15)20-16(23-18)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2,(H,21,22)
InChIKey: WWFYLUZIXCVYBZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3c(c2c(C(O)=O)sc(CCCc1ccccc1)n2)cccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCc2nc(c(s2)C(=O)O)c3ccccc3
CACTVS 3.385OC(=O)c1sc(CCCc2ccccc2)nc1c3ccccc3
Name:4-phenyl-2-(3-phenylpropyl)-1,3-thiazole-5-carboxylic 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)(download the PDF file).
  • 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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