Chemical Components in the PDB

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S2N : Summary

Code

S2N

One-letter code

X

Molecule name

S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxydodecanethioate

Systematic names

ProgramVersionName
ACDLabs 10.04 S-[2-({N-[(2R)-2-hydroxy-4-{[(S)-hydroxy(methoxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] (3R)-3-hydroxydodecanethioate
OpenEye OEToolkits 1.5.0 S-[2-[3-[[(2R)-2-hydroxy-4-(hydroxy-methoxy-phosphoryl)oxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl] (3R)-3-hydroxydodecanethioate

Formula

C24 H47 N2 O9 P S

Formal charge

0

Molecular weight

570.677 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OC)CC(O)CCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)OC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OC)O)O
Canonical SMILES CACTVS 3.341 CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)OC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)OC)O)O

IUPAC InChI

InChI=1S/C24H47N2O9PS/c1-5-6-7-8-9-10-11-12-19(27)17-21(29)37-16-15-25-20(28)13-14-26-23(31)22(30)24(2,3)18-35-36(32,33)34-4/h19,22,27,30H,5-18H2,1-4H3,(H,25,28)(H,26,31)(H,32,33)/t19-,22+/m1/s1

IUPAC InChI key

RYLXPSVPJNKBKQ-KNQAVFIVSA-N
S2N

wwPDB Information

Atom count

84 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned