Chemical Components in the PDB

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UH9 : Summary

Code

UH9

One-letter code

X

Molecule name

[2-[2-[[2,2-bis(fluoranyl)-2-(3-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [2-[2-[[2,2-bis(fluoranyl)-2-(3-fluorophenyl)ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid

Formula

C16 H15 F3 N O5 P

Formal charge

0

Molecular weight

389.263 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2cccc(F)c2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)OCC(=O)NCC(c2cccc(c2)F)(F)F)P(=O)(O)O
Canonical SMILES CACTVS 3.385 O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2cccc(F)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)OCC(=O)NCC(c2cccc(c2)F)(F)F)P(=O)(O)O

IUPAC InChI

InChI=1S/C16H15F3NO5P/c17-12-5-3-4-11(8-12)16(18,19)10-20-15(21)9-25-13-6-1-2-7-14(13)26(22,23)24/h1-8H,9-10H2,(H,20,21)(H2,22,23,24)

IUPAC InChI key

CWLSIOCFRIMBMV-UHFFFAOYSA-N
UH9

wwPDB Information

Atom count

41 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-03

Last modified at

2024-04-26

Status

Released

Obsoleted

Not Assigned