Chemical Components in the PDB

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PPQ : Summary

Code

PPQ

One-letter code

X

Molecule name

PHOSPHINOTHRICIN

Synonyms

2-AMINO-4-(HYDROXYMETHYL-PHOSPHINYL)BUTANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-amino-4-[(R)-hydroxy(methyl)phosphoryl]butanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-amino-4-(hydroxy-methyl-phosphoryl)butanoic acid

Formula

C5 H12 N O4 P

Formal charge

0

Molecular weight

181.127 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(C)CCC(C(=O)O)N
SMILES CACTVS 3.341 C[P](O)(=O)CC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CP(=O)(CCC(C(=O)O)N)O
Canonical SMILES CACTVS 3.341 C[P@](O)(=O)CC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[P@](=O)(CC[C@@H](C(=O)O)N)O

IUPAC InChI

InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1

IUPAC InChI key

IAJOBQBIJHVGMQ-BYPYZUCNSA-N
PPQ

wwPDB Information

Atom count

23 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-09-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned