ChemComp-HE8: 3-[(3~{S},4~{R})-4-azanyl-4-carboxy-pyrrolidin-3-yl]propyl-tris(o...

Basic information

• Entry: Database: PDB chemical components / ID: HE8
• Name: Name: 3-[(3~{S},4~{R})-4-azanyl-4-carboxy-pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide

Chemical information

Composition

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

Others

6q37

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HE8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Q37

History

Create component	Dec 4, 2018
Initial release	Aug 28, 2019

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

Details

SMILES

• CACTVS 3.385: N[C]1(CNC[CH]1CCC[B-](O)(O)O)C(O)=O
• OpenEye OEToolkits 2.0.6: [B-](CCCC1CNCC1(C(=O)O)N)(O)(O)O

SMILES CANONICAL

• CACTVS 3.385: N[C@]1(CNC[C@@H]1CCC[B-](O)(O)O)C(O)=O
• OpenEye OEToolkits 2.0.6: [B-](CCC[C@H]1CNC[C@]1(C(=O)O)N)(O)(O)O

InChI

• InChI 1.03: 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

InChIKey

• InChI 1.03: JNNZQSJBRFVUJB-XPUUQOCRSA-N

PDB entries

Showing all 1 items

PDB-6q37:
Complex of Arginase 2 with Example 23