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PL5 : Summary

Code

PL5

One-letter code

X

Molecule name

(2S,6S)-2-amino-6-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}heptanedioic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,6S)-2-amino-6-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}heptanedioic acid
OpenEye OEToolkits 1.5.0 (2S,6S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]heptanedioic acid

Formula

C15 H22 N3 O9 P

Formal charge

0

Molecular weight

419.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CCCC(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)C(=O)O
SMILES CACTVS 3.341 Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CCC[CH](N)C(O)=O)C(O)=O)c1O
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCCC(C(=O)O)N)C(=O)O)O
Canonical SMILES CACTVS 3.341 Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](CCC[C@@H](C(=O)O)N)C(=O)O)O

IUPAC InChI

InChI=1S/C15H22N3O9P/c1-8-13(19)10(9(5-17-8)7-27-28(24,25)26)6-18-12(15(22)23)4-2-3-11(16)14(20)21/h5-6,11-12,19H,2-4,7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/b18-6+/t11-,12-/m0/s1

IUPAC InChI key

VHNMKXLQZMEZSG-NTQSYZAISA-N
PL5

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned