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BioLiP Library

PDB CCD ID: 9CM
Number of entries in BioLiP: 1
Chemical formula: C8 H11 N3 O6 S
InChI: InChI=1S/C8H11N3O6S/c1-4-2-5(7(9)12)10-3-6(4)11(8(10)13)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/t5-,6-/m0/s1
InChIKey: WHFPRPRSXFJXMN-WDSKDSINSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1=C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)N
OpenEye OEToolkits 2.0.6CC1=CC(N2CC1N(C2=O)OS(=O)(=O)O)C(=O)N
CACTVS 3.385CC1=C[C@H]([N@]2C[C@@H]1N(O[S](O)(=O)=O)C2=O)C(N)=O
ACDLabs 12.01C1(=CC(C(N)=O)N2CC1N(C2=O)OS(=O)(O)=O)C
CACTVS 3.385CC1=C[CH]([N]2C[CH]1N(O[S](O)(=O)=O)C2=O)C(N)=O
Name:(2S,5R)-4-methyl-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide
ChEMBL: CHEMBL3140306
ZINC: ZINC000103245006
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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