Chemical Components in the PDB

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HE8 : Summary

Code

HE8

One-letter code

X

Molecule name

3-[(3~{S},4~{R})-4-azanyl-4-carboxy-pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[(3~{S},4~{R})-4-azanyl-4-carboxy-pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide

Formula

C8 H18 B N2 O5

Formal charge

-1

Molecular weight

233.05 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[C]1(CNC[CH]1CCC[B-](O)(O)O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 [B-](CCCC1CNCC1(C(=O)O)N)(O)(O)O
Canonical SMILES CACTVS 3.385 N[C@]1(CNC[C@@H]1CCC[B-](O)(O)O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 [B-](CCC[C@H]1CNC[C@]1(C(=O)O)N)(O)(O)O

IUPAC InChI

InChI=1S/C8H18BN2O5/c10-8(7(12)13)5-11-4-6(8)2-1-3-9(14,15)16/h6,11,14-16H,1-5,10H2,(H,12,13)/q-1/t6-,8-/m0/s1

IUPAC InChI key

JNNZQSJBRFVUJB-XPUUQOCRSA-N
HE8

wwPDB Information

Atom count

34 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-04

Last modified at

2019-08-23

Status

Released

Obsoleted

Not Assigned