Chemical Components in the PDB

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EHS : Summary

Code

EHS

One-letter code

X

Molecule name

2S-2-[(2,3-DIHYDROXYPHENYL)CARBONYLAMINO]-3-[(2S)-2-[(2,3-DIHYDROXYPHENYL)CARBONYLAMINO]-3-HYDROXY-PROPANOYL]OXY-PROPANOIC ACID

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 (2S)-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-[(2S)-2-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-3-oxidanyl-propanoyl]oxy-propanoic acid

Formula

C20 H20 N2 O11

Formal charge

0

Molecular weight

464.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH](NC(=O)c1cccc(O)c1O)C(=O)OC[CH](NC(=O)c2cccc(O)c2O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)O)O)C(=O)NC(CO)C(=O)OCC(C(=O)O)NC(=O)c2cccc(c2O)O
Canonical SMILES CACTVS 3.385 OC[C@H](NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c2cccc(O)c2O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O

IUPAC InChI

InChI=1S/C20H20N2O11/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31)/t11-,12-/m0/s1

IUPAC InChI key

KLXJDVFEFZPIMN-RYUDHWBXSA-N
EHS

wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-24

Last modified at

2016-05-20

Status

Released

Obsoleted

Not Assigned