Chemical Components in the PDB

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SHT : Summary

Code

SHT

One-letter code

X

Molecule name

O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL)DITHIO]HEPT-2-ENOYL}-L-THREONINE

Systematic names

ProgramVersionName
ACDLabs 10.04 O-phosphono-N-{(2E)-7-[(2-sulfoethyl)disulfanyl]hept-2-enoyl}-L-threonine
OpenEye OEToolkits 1.5.0 (2S,3R)-3-phosphonooxy-2-[7-(2-sulfoethyldisulfanyl)hept-2-enoylamino]butanoic acid

Formula

C13 H24 N O10 P S3

Formal charge

0

Molecular weight

481.499 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)CCSSCCCC\C=C\C(=O)NC(C(=O)O)C(OP(=O)(O)O)C
SMILES CACTVS 3.341 C[CH](O[P](O)(O)=O)[CH](NC(=O)C=CCCCCSSCC[S](O)(=O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(C(=O)O)NC(=O)C=CCCCCSSCCS(=O)(=O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)/C=C/CCCCSSCC[S](O)(=O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H]([C@@H](C(=O)O)NC(=O)C=CCCCCSSCCS(=O)(=O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C13H24NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h4,6,10,12H,2-3,5,7-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/b6-4+/t10-,12+/m1/s1

IUPAC InChI key

CVQZOMWKHKTFCZ-UIALCFJWSA-N
SHT

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-04-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned