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BJI : Summary

Code

BJI

One-letter code

X

Molecule name

1(R)-1-ACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[(2R)-2-(acetylamino)-2-(dihydroxyboranyl)ethyl]benzoic acid
OpenEye OEToolkits 1.5.0 3-[(2R)-2-acetamido-2-(dihydroxyboranyl)ethyl]benzoic acid

Formula

C11 H14 B N O5

Formal charge

0

Molecular weight

251.044 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1cc(ccc1)CC(NC(=O)C)B(O)O
SMILES CACTVS 3.341 CC(=O)N[CH](Cc1cccc(c1)C(O)=O)B(O)O
SMILES OpenEye OEToolkits 1.5.0 B(C(Cc1cccc(c1)C(=O)O)NC(=O)C)(O)O
Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H](Cc1cccc(c1)C(O)=O)B(O)O
Canonical SMILES OpenEye OEToolkits 1.5.0 B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)C)(O)O

IUPAC InChI

InChI=1S/C11H14BNO5/c1-7(14)13-10(12(17)18)6-8-3-2-4-9(5-8)11(15)16/h2-5,10,17-18H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1

IUPAC InChI key

OBZSRKUYUGJGIM-JTQLQIEISA-N
BJI

wwPDB Information

Atom count

32 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-04-17

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned