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BioLiP

PDB CCD ID: U5J
Number of entries in BioLiP: 1
Chemical formula: C13 H17 Hg N O6
InChI: InChI=1S/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1/t9-;;/m0../s1
InChIKey: HQRSUIDICNOLPX-WWPIYYJJSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CO[C@H](CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O
CACTVS 3.385CO[CH](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O
ACDLabs 12.01c1cc(C(=O)NCC(C[Hg]O)OC)c(cc1)OCC(O)=O
OpenEye OEToolkits 2.0.7COC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O
CACTVS 3.385CO[C@H](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O
Name:[(2R)-3-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-2-methoxypropyl](hydroxy)mercury
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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