ChemComp-XFG: 3-[(2~{S},3~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-3-yl]propyl-...

Basic information

• Entry: Database: PDB chemical components / ID: XFG
• Name: Name: 3-[(2~{S},3~{R},4~{R})-4-azanyl-2-carboxy-pyrrolidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boron

Chemical information

Composition

Formula: C₈H₁₈BN₂O₅ / Number of atoms: 34 / Formula weight: 233.05 / Formal charge: -1

Others

7kll

Type: non-polymer / PDB classification: HETAIN / Three letter code: XFG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KLL

History

Create component	Dec 16, 2020
Initial release	Sep 29, 2021

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: N1CC(C(C1C(O)=O)CCC[B-](O)(O)O)N
• CACTVS 3.385: N[CH]1CN[CH]([CH]1CCC[B-](O)(O)O)C(O)=O
• OpenEye OEToolkits 2.0.7: [B-](CCCC1C(CNC1C(=O)O)N)(O)(O)O

SMILES CANONICAL

• CACTVS 3.385: N[C@H]1CN[C@@H]([C@@H]1CCC[B-](O)(O)O)C(O)=O
• OpenEye OEToolkits 2.0.7: [B-](CCC[C@@H]1[C@H](CN[C@@H]1C(=O)O)N)(O)(O)O

InChI

• InChI 1.03: 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

InChIKey

• InChI 1.03: LCXKCSYMGHLIAH-VQVTYTSYSA-N

SYSTEMATIC NAME

• 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

PDB entries

Showing all 1 items

PDB-7kll:
Human Arginase1 Complexed with Inhibitor Compound 18