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BioLiP

PDB CCD ID: 4NM
Number of entries in BioLiP: 5
Chemical formula: C7 H8 N O2 S
InChI: InChI=1S/C7H7NO2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4H,5H2,(H-,9,10,11)/p+1
InChIKey: OTHKGVFNUSHUQO-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 10.04O=[N+](O)c1ccc(cc1)CS
OpenEye OEToolkits 1.5.0c1cc(ccc1CS)[N+](=O)O
CACTVS 3.341O[N+](=O)c1ccc(CS)cc1
Name:4-NITROPHENYL METHANETHIOL
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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