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BioLiP

PDB CCD ID: 7EN
Number of entries in BioLiP: 2
Chemical formula: C16 H10 Cl2 O3 S
InChI: InChI=1S/C16H10Cl2O3S/c17-14-7-9(19)1-3-11(14)12-5-6-22(21)16(12)13-4-2-10(20)8-15(13)18/h1-8,19-20H
InChIKey: UXPFSXONZPFVSC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc(c(Cl)c1)C2=C(c3ccc(O)cc3Cl)[S](=O)C=C2
CACTVS 3.385Oc1ccc(c(Cl)c1)C2=C(c3ccc(O)cc3Cl)[S@@](=O)C=C2
OpenEye OEToolkits 2.0.6c1cc(c(cc1O)Cl)C2=C(S(=O)C=C2)c3ccc(cc3Cl)O
ACDLabs 12.01Oc1ccc(c(c1)Cl)C=2S(C=CC=2c3c(Cl)cc(cc3)O)=O
Name:(1S)-2,3-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~4~-thiophen-1-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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