Chemical Components in the PDB

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PLI : Summary

Code

PLI

One-letter code

X

Molecule name

(2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}PROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid
OpenEye OEToolkits 1.5.0 (2E)-2-[(Z)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-1H-pyridin-4-ylidene]methyl]iminopropanoic acid

Formula

C11 H15 N2 O7 P

Formal charge

0

Molecular weight

318.22 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)/C(=N/C=C1\C(O)=C(NC=C1COP(=O)(O)O)C)C
SMILES CACTVS 3.341 CC1=C(O)C(=CN=C(C)C(O)=O)C(=CN1)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=CN=C(C)C(=O)O)C(=CN1)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.341 CC1=C(O)C(=C\N=C(C)C(O)=O)/C(=CN1)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(/C(=C\N=C(/C)\C(=O)O)/C(=CN1)COP(=O)(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/h3-4,12,14H,5H2,1-2H3,(H,15,16)(H2,17,18,19)/b9-4-,13-7+

IUPAC InChI key

ADVVJYVQWSKPQC-ZAQQZXBOSA-N
PLI

wwPDB Information

Atom count

36 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-01-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned