Chemical Components in the PDB

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XOP : Summary

Code

XOP

One-letter code

X

Molecule name

8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL PHENYLPHOSPHONATE

Systematic names

ProgramVersionName
ACDLabs 12.01 (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl hydrogen (R)-phenylphosphonite
OpenEye OEToolkits 1.6.1 [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy-phenyl-phosphinic acid

Formula

C14 H20 N O3 P

Formal charge

0

Molecular weight

281.287 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OP(OC2CC1N(C)C(CC1)C2)c3ccccc3
SMILES CACTVS 3.352 CN1[CH]2CC[CH]1CC(C2)O[P](O)(=O)c3ccccc3
SMILES OpenEye OEToolkits 1.6.1 CN1C2CCC1CC(C2)OP(=O)(c3ccccc3)O
Canonical SMILES CACTVS 3.352 CN1[C@@H]2CC[C@H]1CC(C2)O[P](O)(=O)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.6.1 CN1[C@@H]2CC[C@H]1CC(C2)O[P@@](=O)(c3ccccc3)O

IUPAC InChI

InChI=1S/C14H20NO3P/c1-15-11-7-8-12(15)10-13(9-11)18-19(16,17)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,16,17)/t11-,12+,13+

IUPAC InChI key

DUXLOXDDMDLSLH-ITGUQSILSA-N
XOP

wwPDB Information

Atom count

39 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-25

Last modified at

2011-09-16

Status

Released

Obsoleted

Not Assigned