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BioLiP

PDB CCD ID: NQS
Number of entries in BioLiP: 2
Chemical formula: C12 H10 O3 S
InChI: InChI=1S/C12H10O3S/c13-5-6-16-11-7-10(14)8-3-1-2-4-9(8)12(11)15/h1-4,7,13H,5-6H2
InChIKey: IBLOZMPODBITIK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C2c1c(cccc1)C(=O)C(SCCO)=C2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)C(=O)C=C(C2=O)SCCO
CACTVS 3.385OCCSC1=CC(=O)c2ccccc2C1=O
Name:2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione
ChEMBL: CHEMBL4475735
ZINC: ZINC000001729754
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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