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BioLiP Library

PDB CCD ID: HJZ
Number of entries in BioLiP: 2
Chemical formula: C24 H24 O2 S
InChI: InChI=1S/C24H24O2S/c1-16-11-13-17(14-12-16)19-9-5-6-10-20(19)21-15-22(27-23(21)24(25)26)18-7-3-2-4-8-18/h2-10,15-17H,11-14H2,1H3,(H,25,26)/t16-,17-
InChIKey: XAWPFEPCAOCGHU-QAQDUYKDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@H]1CC[C@@H](CC1)c2ccccc2c3cc(sc3C(O)=O)c4ccccc4
CACTVS 3.370C[CH]1CC[CH](CC1)c2ccccc2c3cc(sc3C(O)=O)c4ccccc4
ACDLabs 12.01O=C(O)c3sc(cc3c1c(cccc1)C2CCC(C)CC2)c4ccccc4
OpenEye OEToolkits 1.7.0CC1CCC(CC1)c2ccccc2c3cc(sc3C(=O)O)c4ccccc4
Name:3-[2-(trans-4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid
ChEMBL: CHEMBL1210212
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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