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BioLiP Library

PDB CCD ID: 8SJ
Number of entries in BioLiP: 1
Chemical formula: C8 H9 N3 O2 S
InChI: InChI=1S/C8H9N3O2S/c9-8(10)14-5-6-1-3-7(4-2-6)11(12)13/h1-4H,5H2,(H3,9,10)
InChIKey: YNTWTDHRYRBPOL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CSC(=N)N)[N+](=O)[O-]
CACTVS 3.385NC(=N)SCc1ccc(cc1)[N+]([O-])=O
ACDLabs 12.01[N+]([O-])(=O)c1ccc(cc1)CSC(=[N@H])N
OpenEye OEToolkits 2.0.6[H]/N=C(\N)/SCc1ccc(cc1)[N+](=O)[O-]
Name:(4-nitrophenyl)methyl carbamimidothioate
ChEMBL: CHEMBL1229107
ZINC: ZINC000004014085
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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