Chemical Components in the PDB

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UF0 : Summary

Code

UF0

One-letter code

S

Molecule name

O-[(R)-hydroxy{[(3R)-3-hydroxy-4-{[3-({2-[(hydroxyacetyl)amino]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]oxy}phosphoryl]-L-serine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 (2S)-2-azanyl-3-[hydroxy-[(3R)-3-hydroxy-4-[[3-[2-(2-hydroxyethanoylamino)ethylamino]-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butoxy]phosphoryl]oxy-propanoic acid

Formula

C16 H31 N4 O11 P

Formal charge

0

Molecular weight

486.411 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CC(C)(CO[P](O)(=O)OC[CH](N)C(O)=O)[CH](O)C(=O)NCCC(=O)NCCNC(=O)CO
SMILES OpenEye OEToolkits 1.7.0 CC(C)(COP(=O)(O)OCC(C(=O)O)N)C(C(=O)NCCC(=O)NCCNC(=O)CO)O
Canonical SMILES CACTVS 3.352 CC(C)(CO[P](O)(=O)OC[C@H](N)C(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCNC(=O)CO
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)(CO[P@@](=O)(O)OC[C@@H](C(=O)O)N)[C@H](C(=O)NCCC(=O)NCCNC(=O)CO)O

IUPAC InChI

InChI=1S/C16H31N4O11P/c1-16(2,9-31-32(28,29)30-8-10(17)15(26)27)13(24)14(25)20-4-3-11(22)18-5-6-19-12(23)7-21/h10,13,21,24H,3-9,17H2,1-2H3,(H,18,22)(H,19,23)(H,20,25)(H,26,27)(H,28,29)/t10-,13-/m0/s1

IUPAC InChI key

BKLLNZDPEYUPTK-GWCFXTLKSA-N
UF0

wwPDB Information

Atom count

63 (32 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

SER

Defined at

2009-11-20

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned