Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

U9B : Summary

Code

U9B

One-letter code

X

Molecule name

(1R,3S)-3-(4-ammoniobutyl)-1-benzyl-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[(1~{R},3~{S})-3-carboxy-4-oxidanyl-4-oxidanylidene-1-(phenylmethyl)-1,4$l^{5}-azaphosphinan-1-ium-3-yl]butylazanium

Formula

C16 H27 N2 O4 P

Formal charge

2

Molecular weight

342.37 Da

SMILES

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

IUPAC InChI

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

IUPAC InChI key

ZNSVXALGZJWZDW-INIZCTEOSA-P
U9B

wwPDB Information

Atom count

50 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-04

Last modified at

2021-04-02

Status

Released

Obsoleted

Not Assigned