Chemical Components in the PDB

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WGB : Summary

Code

WGB

One-letter code

X

Molecule name

(2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)azanuidyl]phenyl]propanoic acid

Formula

C10 H13 N2 O4

Formal charge

-1

Molecular weight

225.221 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN[CH](Cc1ccc(cc1)[N-](O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CNC(Cc1ccc(cc1)[N-](=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 CN[C@@H](Cc1ccc(cc1)[N-](O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN[C@@H](Cc1ccc(cc1)[N-](=O)O)C(=O)O

IUPAC InChI

InChI=1S/C10H13N2O4/c1-11-9(10(13)14)6-7-2-4-8(5-3-7)12(15)16/h2-5,9,11H,6H2,1H3,(H,13,14)(H,15,16)/q-1/t9-/m0/s1

IUPAC InChI key

WJFGDHYNMQDFBH-VIFPVBQESA-N
WGB

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2023-10-03

Last modified at

2024-03-22

Status

Released

Obsoleted

Not Assigned