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BioLiP Library

PDB CCD ID: WDT
Number of entries in BioLiP: 1
Chemical formula: C12 H9 N O5 S
InChI: InChI=1S/C12H9NO5S/c14-12-8-10(6-7-11(12)13(15)16)19(17,18)9-4-2-1-3-5-9/h1-8,14H
InChIKey: MPJBDZGASMKZSN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1cc(ccc1[N+]([O-])=O)[S](=O)(=O)c2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)S(=O)(=O)c2ccc(c(c2)O)[N+](=O)[O-]
ACDLabs 12.01O=S(=O)(c1ccccc1)c2cc(O)c([N+]([O-])=O)cc2
Name:2-nitro-5-(phenylsulfonyl)phenol
ZINC: ZINC000000091871
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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