ChemComp-XFP: 3-[(2~{S},3~{R})-2-carboxypiperidin-3-yl]propyl-$l^{3}-oxidanyl-b...

Basic information

• Entry: Database: PDB chemical components / ID: XFP
• Name: Name: 3-[(2~{S},3~{R})-2-carboxypiperidin-3-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide

Chemical information

Composition

Formula: C₉H₁₉BNO₅ / Number of atoms: 35 / Formula weight: 232.062 / Formal charge: -1

Others

7klk

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

History

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

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

Details

SMILES

• ACDLabs 12.01: OC(C1C(CCCN1)CCC[B-](O)(O)O)=O
• CACTVS 3.385: OC(=O)[CH]1NCCC[CH]1CCC[B-](O)(O)O
• OpenEye OEToolkits 2.0.7: [B-](CCCC1CCCNC1C(=O)O)(O)(O)O

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=1S/C9H19BNO5/c12-9(13)8-7(4-2-6-11-8)3-1-5-10(14,15)16/h7-8,11,14-16H,1-6H2,(H,12,13)/q-1/t7-,8+/m1/s1

InChIKey

• InChI 1.03: WAXQJKOVLQGAHJ-SFYZADRCSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: {3-[(2S,3R)-2-carboxypiperidin-3-yl]propyl}(trihydroxy)borate(1-)
• OpenEye OEToolkits 2.0.7: 3-[(2~{S},3~{R})-2-carboxypiperidin-3-yl]propyl-tris(oxidanyl)boranuide

PDB entries

Showing all 1 items

PDB-7klk:
Human Arginase1 Complexed with Inhibitor Compound 3a