Chemical Components in the PDB

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XFG : Summary

Code

XFG

One-letter code

X

Molecule name

3-[(2~{S},3~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron

Systematic names

ProgramVersionName
ACDLabs 12.01 {3-[(2S,3R,4R)-4-amino-2-carboxypyrrolidin-3-yl]propyl}(trihydroxy)borate(1-)
OpenEye OEToolkits 2.0.7 3-[(2~{S},3~{R},4~{R})-4-azanyl-2-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 ACDLabs 12.01 N1CC(C(C1C(O)=O)CCC[B-](O)(O)O)N
SMILES CACTVS 3.385 N[CH]1CN[CH]([CH]1CCC[B-](O)(O)O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 [B-](CCCC1C(CNC1C(=O)O)N)(O)(O)O
Canonical SMILES CACTVS 3.385 N[C@H]1CN[C@@H]([C@@H]1CCC[B-](O)(O)O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [B-](CCC[C@@H]1[C@H](CN[C@@H]1C(=O)O)N)(O)(O)O

IUPAC InChI

InChI=1S/C8H18BN2O5/c10-6-4-11-7(8(12)13)5(6)2-1-3-9(14,15)16/h5-7,11,14-16H,1-4,10H2,(H,12,13)/q-1/t5-,6+,7+/m1/s1

IUPAC InChI key

LCXKCSYMGHLIAH-VQVTYTSYSA-N
XFG

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

2020-12-16

Last modified at

2021-09-24

Status

Released

Obsoleted

Not Assigned