Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BO8 : Summary

Code

BO8

One-letter code

X

Molecule name

(D-ALPHA-AMINOPIMELYLAMINO)-D-1-ETHYLBORONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 [(1S)-1-{[(6R)-6-amino-6-carboxyhexanoyl]amino}ethyl](trihydroxy)borate(1-)
OpenEye OEToolkits 1.6.1 [(1S)-1-[[(6R)-6-amino-7-hydroxy-7-oxo-heptanoyl]amino]ethyl]-trihydroxy-boron

Formula

C9 H20 B N2 O6

Formal charge

-1

Molecular weight

263.076 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(C)[B-](O)(O)O)CCCCC(C(=O)O)N
SMILES CACTVS 3.352 C[CH](NC(=O)CCCC[CH](N)C(O)=O)[B-](O)(O)O
SMILES OpenEye OEToolkits 1.6.1 [B-](C(C)NC(=O)CCCCC(C(=O)O)N)(O)(O)O
Canonical SMILES CACTVS 3.352 C[C@@H](NC(=O)CCCC[C@@H](N)C(O)=O)[B-](O)(O)O
Canonical SMILES OpenEye OEToolkits 1.6.1 [B-]([C@@H](C)NC(=O)CCCC[C@H](C(=O)O)N)(O)(O)O

IUPAC InChI

InChI=1S/C9H20BN2O6/c1-6(10(16,17)18)12-8(13)5-3-2-4-7(11)9(14)15/h6-7,16-18H,2-5,11H2,1H3,(H,12,13)(H,14,15)/q-1/t6-,7-/m1/s1

IUPAC InChI key

ZSMKWHGOAVMEJJ-RNFRBKRXSA-N
BO8

wwPDB Information

Atom count

38 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-05-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned