ChemComp-U9B: (1R,3S)-3-(4-ammoniobutyl)-1-benzyl-1,4-azaphosphinan-1-ium-3-car...

Basic information

• Entry: Database: PDB chemical components / ID: U9B
• Name: Name: (1R,3S)-3-(4-ammoniobutyl)-1-benzyl-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide; Synonyms: 4-[(1~{R},3~{S})-3-carboxy-4-oxidanyl-4-oxidanylidene-1-(phenylmethyl)-1,4$l^{5}-azaphosphinan-1-ium-3-yl]butylazanium

Chemical information

Composition

Formula: C₁₆H₂₇N₂O₄P / Number of atoms: 50 / Formula weight: 342.37 / Formal charge: 2

Others

7nee

Type: non-polymer / PDB classification: HETAIN / Three letter code: U9B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NEE

History

Create component	Feb 4, 2021
Initial release	Apr 7, 2021

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

Details

SMILES

• CACTVS 3.385: [NH3+]CCCC[C]1(C[NH+](CC[P]1(O)=O)Cc2ccccc2)C(O)=O
• OpenEye OEToolkits 2.0.7: c1ccc(cc1)C[NH+]2CCP(=O)(C(C2)(CCCC[NH3+])C(=O)O)O

SMILES CANONICAL

• CACTVS 3.385: [NH3+]CCCC[C@]1(C[NH+](CC[P]1(O)=O)Cc2ccccc2)C(O)=O
• OpenEye OEToolkits 2.0.7: c1ccc(cc1)C[N@@H+]2CCP(=O)([C@](C2)(CCCC[NH3+])C(=O)O)O

InChI

• InChI 1.03: InChI=1S/C16H25N2O4P/c17-9-5-4-8-16(15(19)20)13-18(10-11-23(16,21)22)12-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13,17H2,(H,19,20)(H,21,22)/p+2/t16-/m0/s1

InChIKey

• InChI 1.03: ZNSVXALGZJWZDW-INIZCTEOSA-P

PDB entries

Showing all 1 items

PDB-7nee:
Inhibitor Complex with Thrombin Activatable Fibrinolysis inhibitor (TAFIa)