Chemical Components in the PDB

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X8A : Summary

Code

X8A

One-letter code

X

Molecule name

[(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)

Systematic names

ProgramVersionName
ACDLabs 12.01 [(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
OpenEye OEToolkits 1.7.6 [(5R)-5-carboxy-5-(methylamino)-7-piperidin-1-yl-heptyl]-tris(oxidanyl)boranuide

Formula

C14 H30 B N2 O5

Formal charge

-1

Molecular weight

317.209 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(NC)(CCN1CCCCC1)CCCC[B-](O)(O)O
SMILES CACTVS 3.370 CN[C](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 [B-](CCCCC(CCN1CCCCC1)(C(=O)O)NC)(O)(O)O
Canonical SMILES CACTVS 3.370 CN[C@](CCCC[B-](O)(O)O)(CCN1CCCCC1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 [B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)NC)(O)(O)O

IUPAC InChI

InChI=1S/C14H30BN2O5/c1-16-14(13(18)19,7-3-4-9-15(20,21)22)8-12-17-10-5-2-6-11-17/h16,20-22H,2-12H2,1H3,(H,18,19)/q-1/t14-/m1/s1

IUPAC InChI key

XUSDRKPOXSYXRQ-CQSZACIVSA-N
X8A

wwPDB Information

Atom count

52 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-16

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned