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SBL : Summary

Code

SBL

One-letter code

S

Molecule name

L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 [(1R)-1-(acetylamino)-2-naphthalen-1-ylethyl](dihydroxy)(L-serinato-kappaO~3~)borate(1-)
OpenEye OEToolkits 1.5.0 [(1R)-1-acetamido-2-naphthalen-1-yl-ethyl]-[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-dihydroxy-boron

Formula

C17 H22 B N2 O6

Formal charge

-1

Molecular weight

361.177 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CO[B-](O)(O)C(NC(=O)C)Cc2cccc1ccccc12
SMILES CACTVS 3.341 CC(=O)N[CH](Cc1cccc2ccccc12)[B-](O)(O)OC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 [B-](C(Cc1cccc2c1cccc2)NC(=O)C)(O)(O)OCC(C(=O)O)N
Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H](Cc1cccc2ccccc12)[B-](O)(O)OC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 [B-]([C@H](Cc1cccc2c1cccc2)NC(=O)C)(O)(O)OC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C17H22BN2O6/c1-11(21)20-16(18(24,25)26-10-15(19)17(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-16,24-25H,9-10,19H2,1H3,(H,20,21)(H,22,23)/q-1/t15-,16-/m0/s1

IUPAC InChI key

KJSNEFAXFLDDDR-HOTGVXAUSA-N
SBL

wwPDB Information

Atom count

48 (26 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

SER

Defined at

1999-07-08

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned