Chemical Components in the PDB

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PLK : Summary

Code

PLK

One-letter code

X

Molecule name

(3R)-3-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-METHYLHEXANOIC ACID

Synonyms

R-3-amino-5-methylhexanoicacid-pyridoxal-5p-phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (3R)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-5-methylhexanoic acid
OpenEye OEToolkits 1.7.2 (3R)-5-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid

Formula

C15 H25 N2 O7 P

Formal charge

0

Molecular weight

376.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CC(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC(C)C
SMILES CACTVS 3.370 CC(C)C[CH](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.2 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CC(C)C)CC(=O)O)O
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CC(C)C)CC(=O)O)O

IUPAC InChI

InChI=1S/C15H25N2O7P/c1-9(2)4-12(5-14(18)19)17-7-13-11(8-24-25(21,22)23)6-16-10(3)15(13)20/h6,9,12,17,20H,4-5,7-8H2,1-3H3,(H,18,19)(H2,21,22,23)/t12-/m1/s1

IUPAC InChI key

YMKBKDGGJWGJOL-GFCCVEGCSA-N
PLK

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-30

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned