Chemical Components in the PDB

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TB1 : Summary

Code

TB1

One-letter code

X

Molecule name

(3S)-3-(BENZYLOXY)-L-ASPARTIC ACID

Synonyms

D,L-THREO-BENZYLOXYASPARTATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (3S)-3-(benzyloxy)-L-aspartic acid
OpenEye OEToolkits 1.5.0 (2S,3S)-2-amino-3-phenylmethoxy-butanedioic acid

Formula

C11 H13 N O5

Formal charge

0

Molecular weight

239.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)C(OCc1ccccc1)C(=O)O
SMILES CACTVS 3.341 N[CH]([CH](OCc1ccccc1)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)COC(C(C(=O)O)N)C(=O)O
Canonical SMILES CACTVS 3.341 N[C@@H]([C@H](OCc1ccccc1)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CO[C@@H]([C@@H](C(=O)O)N)C(=O)O

IUPAC InChI

InChI=1S/C11H13NO5/c12-8(10(13)14)9(11(15)16)17-6-7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1

IUPAC InChI key

BYOBCYXURWDEDS-IUCAKERBSA-N
TB1

wwPDB Information

Atom count

30 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-01-15

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned