ChemComp-VV4: 3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-y...

Basic information

• Entry: Database: PDB chemical components / ID: VV4
• Name: Name: 3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-$l^{3}-oxidanyl-bis(oxidanyl)boranuide

Chemical information

Composition

Formula: C₁₀H₂₀BN₂O₅ / Number of atoms: 38 / Formula weight: 259.087 / Formal charge: -1

Others

7k4h

Type: non-polymer / PDB classification: HETAIN / Three letter code: VV4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K4H

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[B-](O)(O)CCCC1C2NCCC1(NC2)C(=O)O
• CACTVS 3.385: OC(=O)[C]12CCN[CH](CN1)[CH]2CCC[B-](O)(O)O
• OpenEye OEToolkits 2.0.7: [B-](CCCC1C2CNC1(CCN2)C(=O)O)(O)(O)O

SMILES CANONICAL

• CACTVS 3.385: OC(=O)[C@@]12CCN[C@@H](CN1)[C@H]2CCC[B-](O)(O)O
• OpenEye OEToolkits 2.0.7: [B-](CCC[C@@H]1[C@@H]2CN[C@]1(CCN2)C(=O)O)(O)(O)O

InChI

• InChI 1.03: InChI=1S/C10H20BN2O5/c14-9(15)10-3-5-12-8(6-13-10)7(10)2-1-4-11(16,17)18/h7-8,12-13,16-18H,1-6H2,(H,14,15)/q-1/t7-,8+,10+/m1/s1

InChIKey

• InChI 1.03: LAVGLMPTAZJTQK-WEDXCCLWSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: {3-[(1R,5S,8R)-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl}(trihydroxido)borate(1-)
• OpenEye OEToolkits 2.0.7: 3-[(1~{R},5~{S},8~{R})-5-carboxy-2,6-diazabicyclo[3.2.1]octan-8-yl]propyl-tris(oxidanyl)boranuide

PDB entries

Showing all 1 items

PDB-7k4h:
Human Arginase 1 in complex with compound 04.