Chemical Components in the PDB

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PPG : Summary

Code

PPG

One-letter code

X

Molecule name

(2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
OpenEye OEToolkits 1.7.6 (E,2E)-4-(2-azanylethoxy)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]but-3-enoic acid

Formula

C14 H20 N3 O8 P

Formal charge

0

Molecular weight

389.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCc1cnc(c(O)c1C/N=C(\C=C\OCCN)C(=O)O)C
SMILES CACTVS 3.370 Cc1ncc(CO[P](O)(O)=O)c(CN=C(C=COCCN)C(O)=O)c1O
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(C=COCCN)C(=O)O)O
Canonical SMILES CACTVS 3.370 Cc1ncc(CO[P](O)(O)=O)c(CN=C(\C=C\OCCN)C(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\C=C\OCCN)/C(=O)O)O

IUPAC InChI

InChI=1S/C14H20N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+,17-12+

IUPAC InChI key

OBCQKAZQAHYUOZ-CALQLVRRSA-N
PPG

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-12-22

Status

Released

Obsoleted

Not Assigned