Chemical Components in the PDB

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XJE : Summary

Code

XJE

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C12 H13 O6 P

Formal charge

0

Molecular weight

284.202 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1c2c(cc(c1)C)OC(=O)C=C2CP(O)(=O)O
SMILES CACTVS 3.385 COc1cc(C)cc2OC(=O)C=C(C[P](O)(O)=O)c12
SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(c(c1)OC)C(=CC(=O)O2)CP(=O)(O)O
Canonical SMILES CACTVS 3.385 COc1cc(C)cc2OC(=O)C=C(C[P](O)(O)=O)c12
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(c(c1)OC)C(=CC(=O)O2)CP(=O)(O)O

IUPAC InChI

InChI=1S/C12H13O6P/c1-7-3-9(17-2)12-8(6-19(14,15)16)5-11(13)18-10(12)4-7/h3-5H,6H2,1-2H3,(H2,14,15,16)

IUPAC InChI key

OPIKUXFTGMKVTE-UHFFFAOYSA-N
XJE

wwPDB Information

Atom count

32 (19 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