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BioLiP

PDB CCD ID: U2Q
Number of entries in BioLiP: 1
Chemical formula: C7 H6 N2 O4 S
InChI: InChI=1S/C7H6N2O4S/c10-6(11)4-14-7-5(9(12)13)2-1-3-8-7/h1-3H,4H2,(H,10,11)
InChIKey: WBPUHBNGHSAAGT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(nc1)SCC(=O)O)[N+](=O)[O-]
CACTVS 3.385OC(=O)CSc1ncccc1[N+]([O-])=O
Name:2-[(3-Nitro-2-pyridyl)thio]acetic acid;
2-[3-[bis(oxidanyl)amino]pyridin-2-yl]sulfanylethanoic acid;
2-(3-nitropyridin-2-yl)sulfanylacetic acid
ChEMBL: CHEMBL1742002
ZINC: ZINC000000169889
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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