Chemical Components in the PDB

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AO0 : Summary

Code

AO0

One-letter code

X

Molecule name

1-[3-(diphenoxyphosphorylamino)phenyl]ethanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[3-(diphenoxyphosphorylamino)phenyl]ethanone

Formula

C20 H18 N O4 P

Formal charge

0

Molecular weight

367.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)c1cccc(N[P](=O)(Oc2ccccc2)Oc3ccccc3)c1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)c1cccc(c1)NP(=O)(Oc2ccccc2)Oc3ccccc3
Canonical SMILES CACTVS 3.385 CC(=O)c1cccc(N[P](=O)(Oc2ccccc2)Oc3ccccc3)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)c1cccc(c1)NP(=O)(Oc2ccccc2)Oc3ccccc3

IUPAC InChI

InChI=1S/C20H18NO4P/c1-16(22)17-9-8-10-18(15-17)21-26(23,24-19-11-4-2-5-12-19)25-20-13-6-3-7-14-20/h2-15H,1H3,(H,21,23)

IUPAC InChI key

UTGDURAFAYPCHO-UHFFFAOYSA-N
AO0

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-16

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned