Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

P9T : Summary

Code

P9T

One-letter code

X

Molecule name

[(5,7-difluoro-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(5,7-difluoro-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
OpenEye OEToolkits 2.0.6 [5,7-bis(fluoranyl)-2-oxidanylidene-chromen-4-yl]methylphosphonic acid

Formula

C10 H7 F2 O5 P

Formal charge

0

Molecular weight

276.13 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(=O)C=C(CP(=O)(O)O)c1c(cc(cc1F)F)O2
SMILES CACTVS 3.385 O[P](O)(=O)CC1=CC(=O)Oc2cc(F)cc(F)c12
SMILES OpenEye OEToolkits 2.0.6 c1c(cc(c2c1OC(=O)C=C2CP(=O)(O)O)F)F
Canonical SMILES CACTVS 3.385 O[P](O)(=O)CC1=CC(=O)Oc2cc(F)cc(F)c12
Canonical SMILES OpenEye OEToolkits 2.0.6 c1c(cc(c2c1OC(=O)C=C2CP(=O)(O)O)F)F

IUPAC InChI

InChI=1S/C10H7F2O5P/c11-6-2-7(12)10-5(4-18(14,15)16)1-9(13)17-8(10)3-6/h1-3H,4H2,(H2,14,15,16)

IUPAC InChI key

RMYHVOFFXNNDCT-UHFFFAOYSA-N
P9T

wwPDB Information

Atom count

25 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-17

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned