Chemical Components in the PDB

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DBS : Summary

Code

DBS

One-letter code

S

Molecule name

2-(2,3-DIHYDROXY-BENZOYLAMINO)-3-HYDROXY-PROPIONIC ACID

Synonyms

2,3,-DIHYDROXYBENZOYLSERINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2,3-dihydroxyphenyl)carbonyl]-L-serine
OpenEye OEToolkits 1.5.0 (2S)-2-[(2,3-dihydroxyphenyl)carbonylamino]-3-hydroxy-propanoic acid

Formula

C10 H11 N O6

Formal charge

0

Molecular weight

241.197 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)c1cccc(O)c1O)CO
SMILES CACTVS 3.341 OC[CH](NC(=O)c1cccc(O)c1O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)O)O)C(=O)NC(CO)C(=O)O
Canonical SMILES CACTVS 3.341 OC[C@H](NC(=O)c1cccc(O)c1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)O

IUPAC InChI

InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/t6-/m0/s1

IUPAC InChI key

VDTYHTVHFIIEIL-LURJTMIESA-N
DBS

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

SER

Defined at

2002-03-20

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned