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BioLiP

PDB CCD ID: Q2K
Number of entries in BioLiP: 0
Chemical formula: C9 H11 N3 O4 S
InChI: InChI=1S/C9H11N3O4S/c1-17-3-2-5(10)7-11-8(15)9(16)12(7)4-6(13)14/h10H,2-4H2,1H3,(H,13,14)/b10-5-
InChIKey: ALPGQXTYHUGCAA-YHYXMXQVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CSCCC(=N)C1=NC(=O)C(=O)N1CC(=O)O
CACTVS 3.385CSCCC(=N)C1=NC(=O)C(=O)N1CC(O)=O
OpenEye OEToolkits 3.1.0.0[H]/N=C(/CCSC)\C1=NC(=O)C(=O)N1CC(=O)O
Name:2-[2-(3-methylsulfanylpropanimidoyl)-4,5-bis(oxidanylidene)imidazol-1-yl]ethanoic acid;
CHROMOPHORE (MET-TYR-GLY)
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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