Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

TLP : Summary

Code

TLP

One-letter code

X

Molecule name

3-HYDROXY-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-BUTYRIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)threonine
OpenEye OEToolkits 1.5.0 3-hydroxy-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]butanoic acid

Formula

C12 H19 N2 O8 P

Formal charge

0

Molecular weight

350.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C(O)C
SMILES CACTVS 3.341 CC(O)C(NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C(C)O)C(=O)O)O
Canonical SMILES CACTVS 3.341 CC(O)C(NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C(C)O)C(=O)O)O

IUPAC InChI

InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)

IUPAC InChI key

IZWQBQLGLAKRMN-UHFFFAOYSA-N
TLP

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-07-17

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned