Chemical Components in the PDB

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FEV : Summary

Code

FEV

One-letter code

X

Molecule name

(2E)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-2-enoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E)-2-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]pent-2-enoic acid
OpenEye OEToolkits 2.0.6 (~{E})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]pent-2-enoic acid

Formula

C13 H17 N2 O7 P

Formal charge

0

Molecular weight

344.257 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OP(O)(=O)OCc1cnc(c(c1[C@H]=N\C(=C\CC)C(O)=O)O)C
SMILES CACTVS 3.385 CCC=C(N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCC=C(C(=O)O)N=Cc1c(cnc(c1O)C)COP(=O)(O)O
Canonical SMILES CACTVS 3.385 CC/C=C(/N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC/C=C(\C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(O)O

IUPAC InChI

InChI=1S/C13H17N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h4-6,16H,3,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b11-4+,15-6+

IUPAC InChI key

GKBVRDDWDGNBFQ-VVUJNEFVSA-N
FEV

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-27

Last modified at

2018-09-21

Status

Released

Obsoleted

Not Assigned