Chemical Components in the PDB

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SOO : Summary

Code

SOO

One-letter code

X

Molecule name

S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (E)-oct-2-enethioate

Systematic names

ProgramVersionName
ACDLabs 11.02 S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] (2E)-oct-2-enethioate
OpenEye OEToolkits 1.6.1 S-[2-[3-[[(2S)-2-hydroxy-3,3-dimethyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (E)-oct-2-enethioate

Formula

C19 H35 N2 O8 P S

Formal charge

0

Molecular weight

482.529 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)/C=C/CCCCC
SMILES CACTVS 3.352 CCCCCC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.0 CCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.352 CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C19H35N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h8-9,17,24H,4-7,10-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/b9-8+/t17-/m1/s1

IUPAC InChI key

OTEZXIWUZIHTBI-KBOKABMXSA-N
SOO

wwPDB Information

Atom count

66 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned