Chemical Components in the PDB

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1EE : Summary

Code

1EE

One-letter code

X

Molecule name

[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)

Systematic names

ProgramVersionName
ACDLabs 12.01 [(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)
OpenEye OEToolkits 1.7.6 [(5R)-5-azanyl-5-carboxy-7-(4-oxidanylpiperidin-1-yl)heptyl]-tris(oxidanyl)boranuide

Formula

C13 H28 B N2 O6

Formal charge

-1

Molecular weight

319.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)(CCN1CCC(O)CC1)CCCC[B-](O)(O)O
SMILES CACTVS 3.370 N[C](CCCC[B-](O)(O)O)(CCN1CC[CH](O)CC1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 [B-](CCCCC(CCN1CCC(CC1)O)(C(=O)O)N)(O)(O)O
Canonical SMILES CACTVS 3.370 N[C@](CCCC[B-](O)(O)O)(CCN1CC[C@@H](O)CC1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [B-](CCCC[C@@](CCN1CCC(CC1)O)(C(=O)O)N)(O)(O)O

IUPAC InChI

InChI=1S/C13H28BN2O6/c15-13(12(18)19,5-1-2-7-14(20,21)22)6-10-16-8-3-11(17)4-9-16/h11,17,20-22H,1-10,15H2,(H,18,19)/q-1/t13-/m1/s1

IUPAC InChI key

BEHPULZVRPBIEQ-CYBMUJFWSA-N
1EE

wwPDB Information

Atom count

50 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-02

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned