Chemical Components in the PDB

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XSL : Summary

Code

XSL

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [2-[2-[[2,2-bis(fluoranyl)-2-(2-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)c2ccccc2F
SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(CNC(=O)COc2ccccc2P(=O)(O)O)(F)F)F
Canonical SMILES CACTVS 3.385 O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2ccccc2F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(c(c1)C(CNC(=O)COc2ccccc2P(=O)(O)O)(F)F)F

IUPAC InChI

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

IUPAC InChI key

CHCODIRNBLMWLY-UHFFFAOYSA-N
XSL

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

2023-01-30

Last modified at

2024-04-26

Status

Released

Obsoleted

Not Assigned