Chemical Components in the PDB

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5PA : Summary

Code

5PA

One-letter code

X

Molecule name

N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-Y-LMETHYL]-1-AMINO-CYCLOPROPANECARBOXYLIC ACID

Synonyms

N-PYRIDOXYL-1-AMINO-CYCLOPROPANECARBOXYLIC ACID-5-MONOPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopropanecarboxylic acid
OpenEye OEToolkits 1.5.0 1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopropane-1-carboxylic acid

Formula

C12 H17 N2 O7 P

Formal charge

0

Molecular weight

332.246 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C2(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC2
SMILES CACTVS 3.341 Cc1ncc(CO[P](O)(O)=O)c(CNC2(CC2)C(O)=O)c1O
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2(CC2)C(=O)O)O
Canonical SMILES CACTVS 3.341 Cc1ncc(CO[P](O)(O)=O)c(CNC2(CC2)C(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2(CC2)C(=O)O)O

IUPAC InChI

InChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)

IUPAC InChI key

ZMHRUAWWUAOOQN-UHFFFAOYSA-N
5PA

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-10-21

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned