Chemical Components in the PDB

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KED : Summary

Code

KED

One-letter code

X

Molecule name

[(2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2-oxo-1,2-dihydroquinolin-4-yl)methyl]phosphonic acid
OpenEye OEToolkits 2.0.6 (2-oxidanylidene-1~{H}-quinolin-4-yl)methylphosphonic acid

Formula

C10 H10 N O4 P

Formal charge

0

Molecular weight

239.164 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(=O)C=C(CP(=O)(O)O)c1ccccc1N2
SMILES CACTVS 3.385 O[P](O)(=O)CC1=CC(=O)Nc2ccccc12
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=CC(=O)N2)CP(=O)(O)O
Canonical SMILES CACTVS 3.385 O[P](O)(=O)CC1=CC(=O)Nc2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=CC(=O)N2)CP(=O)(O)O

IUPAC InChI

InChI=1S/C10H10NO4P/c12-10-5-7(6-16(13,14)15)8-3-1-2-4-9(8)11-10/h1-5H,6H2,(H,11,12)(H2,13,14,15)

IUPAC InChI key

KAIABXRDJQYKQE-UHFFFAOYSA-N
KED

wwPDB Information

Atom count

26 (16 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