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PPD : Summary

Code

PPD

One-letter code

X

Molecule name

2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID

Systematic names

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

Formula

C12 H17 N2 O9 P

Formal charge

0

Molecular weight

364.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
SMILES CACTVS 3.341 Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CC(O)=O)C(O)=O)c1O
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CC(=O)O)C(=O)O)O
Canonical SMILES CACTVS 3.341 Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CC(O)=O)C(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CC(=O)O)C(=O)O)O

IUPAC InChI

InChI=1S/C12H17N2O9P/c1-6-11(17)8(4-14-9(12(18)19)2-10(15)16)7(3-13-6)5-23-24(20,21)22/h3,9,14,17H,2,4-5H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/t9-/m0/s1

IUPAC InChI key

UKHLSCZNRCHWTM-VIFPVBQESA-N
PPD

wwPDB Information

Atom count

41 (24 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

2020-06-17

Status

Released

Obsoleted

Not Assigned