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BioLiP

PDB CCD ID: D3S
Number of entries in BioLiP: 6
Chemical formula: C23 H17 Cl O4 S
InChI: InChI=1S/C23H17ClO4S/c24-17-11-5-7-13-20(17)29-21-19(26)14-23(28-22(21)27,15-8-2-1-3-9-15)16-10-4-6-12-18(16)25/h1-13,25-26H,14H2/t23-/m0/s1
InChIKey: ARSBHTFMIZULEW-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3ccccc3)c4ccccc4O
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccc4O
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@@]2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccc4O
ACDLabs 12.01c4ccc(SC=2C(OC(c1ccccc1O)(CC=2O)c3ccccc3)=O)c(c4)Cl
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)O[C@@](C1)(c3ccccc3)c4ccccc4O
Name:(6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one
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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