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BioLiP

PDB CCD ID: 5UE
Number of entries in BioLiP: 1
Chemical formula: C8 H12 N3 O2 S
InChI: InChI=1S/C8H11N3O2S/c1-4(9)7(13)11-8-10-6(3-14-8)5(2)12/h3-4H,9H2,1-2H3,(H,10,11,13)/p+1/t4-/m1/s1
InChIKey: PANDLZPWXMPQCI-SCSAIBSYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]([NH3+])C(=O)Nc1scc(n1)C(C)=O
CACTVS 3.385C[C@@H]([NH3+])C(=O)Nc1scc(n1)C(C)=O
OpenEye OEToolkits 2.0.4CC(C(=O)Nc1nc(cs1)C(=O)C)[NH3+]
OpenEye OEToolkits 2.0.4C[C@H](C(=O)Nc1nc(cs1)C(=O)C)[NH3+]
Name:[(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium
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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