Chemical Components in the PDB

pdbe.org/chem
spacer

0OR : Summary

Code

0OR

One-letter code

X

Molecule name

N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide
OpenEye OEToolkits 1.7.6 [(3R)-4-[(3-azanyl-3-oxidanylidene-propyl)amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] phosphono hydrogen phosphate

Formula

C9 H20 N2 O10 P2

Formal charge

0

Molecular weight

378.21 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)N)O
SMILES CACTVS 3.370 CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[CH](O)C(=O)NCCC(N)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)(COP(=O)(O)OP(=O)(O)O)C(C(=O)NCCC(=O)N)O
Canonical SMILES CACTVS 3.370 CC(C)(CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(COP(=O)(O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)N)O

IUPAC InChI

InChI=1S/C9H20N2O10P2/c1-9(2,5-20-23(18,19)21-22(15,16)17)7(13)8(14)11-4-3-6(10)12/h7,13H,3-5H2,1-2H3,(H2,10,12)(H,11,14)(H,18,19)(H2,15,16,17)/t7-/m0/s1

IUPAC InChI key

GAYRHYNVDBMBQF-ZETCQYMHSA-N
0OR

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-20

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned