Chemical Components in the PDB

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U5J : Summary

Code

U5J

One-letter code

X

Molecule name

[(2R)-3-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-2-methoxypropyl](hydroxy)mercury

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2R)-3-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-2-methoxypropyl](hydroxy)mercury
OpenEye OEToolkits 2.0.7 [(2~{R})-3-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]carbonylamino]-2-methoxy-propyl]-oxidanyl-mercury

Formula

C13 H17 Hg N O6

Formal charge

0

Molecular weight

483.867 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(C(=O)NCC(C[Hg]O)OC)c(cc1)OCC(O)=O
SMILES CACTVS 3.385 CO[CH](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O
SMILES OpenEye OEToolkits 2.0.7 COC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O
Canonical SMILES CACTVS 3.385 CO[C@H](CNC(=O)c1ccccc1OCC(O)=O)C[Hg]O
Canonical SMILES OpenEye OEToolkits 2.0.7 CO[C@H](CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O

IUPAC 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

IUPAC InChI key

HQRSUIDICNOLPX-WWPIYYJJSA-M
U5J

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-23

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned