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

Basic information

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

Chemical information

Composition

Formula: C₈H₁₇BNO₅ / Number of atoms: 32 / Formula weight: 218.035 / Formal charge: -1

Others

7k4g

Type: non-polymer / PDB classification: HETAIN / Three letter code: VUV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K4G

History

Create component	Sep 16, 2020
Initial release	Dec 1, 2021
Modify charge	Dec 1, 2021

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

Details

SMILES

• ACDLabs 12.01: O=C(O)C1NCCC1CCC[B-](O)(O)O
• CACTVS 3.385: OC(=O)[CH]1NCC[CH]1CCC[B-](O)(O)O
• OpenEye OEToolkits 2.0.7: [B-](CCCC1CCNC1C(=O)O)(O)(O)O

SMILES CANONICAL

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

InChI

• InChI 1.03: InChI=1S/C8H17BNO5/c11-8(12)7-6(3-5-10-7)2-1-4-9(13,14)15/h6-7,10,13-15H,1-5H2,(H,11,12)/q-1/t6-,7+/m1/s1

InChIKey

• InChI 1.03: SKGPQQUJOITTRF-RQJHMYQMSA-N

SYSTEMATIC NAME

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

PDB entries

Showing all 1 items

PDB-7k4g:
Human Arginase 1 in complex with compound 01.