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BioLiP

PDB CCD ID: 4NF
Number of entries in BioLiP: 2
Chemical formula: C7 H6 N2 O2 S
InChI: InChI=1S/C7H6N2O2S/c10-9(11)7-3-1-6(2-4-7)8-5-12/h1-5H,(H,8,12)
InChIKey: JMLSAESLDQZYBA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01S=CNc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.7.6c1cc(ccc1NC=S)[N+](=O)[O-]
CACTVS 3.370[O-][N+](=O)c1ccc(NC=S)cc1
Name:N-(4-nitrophenyl)thioformamide;
4-NITROPHENYL ISOTHIOCYANATE, bound form
ZINC: ZINC000038846157
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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