Chemical Components in the PDB

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F0G : Summary

Code

F0G

One-letter code

X

Molecule name

(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine

Synonyms

PLP-Ala

Systematic names

ProgramVersionName
ACDLabs 12.01 (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine
OpenEye OEToolkits 2.0.6 (2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid

Formula

C11 H15 N2 O7 P

Formal charge

0

Molecular weight

318.22 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c(O)c(\C=N\C(C(O)=O)C)c(COP(O)(O)=O)c1)C
SMILES CACTVS 3.385 C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)C(=O)O)O
Canonical SMILES CACTVS 3.385 C[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](C)C(=O)O)O

IUPAC InChI

InChI=1S/C11H15N2O7P/c1-6-10(14)9(4-13-7(2)11(15)16)8(3-12-6)5-20-21(17,18)19/h3-4,7,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19)/b13-4+/t7-/m0/s1

IUPAC InChI key

UPOKXKNJCNHZTH-ASMSWWRESA-N
F0G

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-22

Last modified at

2018-03-16

Status

Released

Obsoleted

Not Assigned