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BioLiP

PDB CCD ID: KZ5
Number of entries in BioLiP: 16
Chemical formula: C8 H13 N3 O5 S
InChI: InChI=1S/C8H13N3O5S/c1-11(2)6(7(12)13)3-5-4-9-8(10-5)17(14,15)16/h4,6H,3H2,1-2H3,(H,9,10)(H,12,13)(H,14,15,16)/t6-/m0/s1
InChIKey: OQJDKDQHBPCLDD-LURJTMIESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)[C@@H](Cc1c[nH]c(n1)[S](O)(=O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CN(C)[C@@H](Cc1c[nH]c(n1)S(=O)(=O)O)C(=O)O
CACTVS 3.385CN(C)[CH](Cc1c[nH]c(n1)[S](O)(=O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CN(C)C(Cc1c[nH]c(n1)S(=O)(=O)O)C(=O)O
Name:(2~{S})-2-(dimethylamino)-3-(2-sulfo-1~{H}-imidazol-4-yl)propanoic acid
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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