Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

1NH : Summary

Code

1NH

One-letter code

X

Molecule name

(2E,6E)-8-[(3-BENZOYLBENZYL)OXY]-3,7-DIMETHYLOCTA-2,6-DIENYL TRIHYDROGEN DIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2E,6E)-3,7-dimethyl-8-{[3-(phenylcarbonyl)benzyl]oxy}octa-2,6-dien-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.5.0 [(2E,6E)-3,7-dimethyl-8-[[3-(phenylcarbonyl)phenyl]methoxy]octa-2,6-dienyl] phosphono hydrogen phosphate

Formula

C24 H30 O9 P2

Formal charge

0

Molecular weight

524.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OC/C=C(\C)CC/C=C(/COCc1cc(ccc1)C(=O)c2ccccc2)C
SMILES CACTVS 3.341 CC(CCC=C(C)COCc1cccc(c1)C(=O)c2ccccc2)=CCO[P](O)(=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)COCc1cccc(c1)C(=O)c2ccccc2
Canonical SMILES CACTVS 3.341 C\C(CC\C=C(/C)COCc1cccc(c1)C(=O)c2ccccc2)=C/CO[P@@](O)(=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C/C(=C\CO[P@](=O)(O)OP(=O)(O)O)/CC\C=C(/C)\COCc1cccc(c1)C(=O)c2ccccc2

IUPAC InChI

InChI=1S/C24H30O9P2/c1-19(14-15-32-35(29,30)33-34(26,27)28)8-6-9-20(2)17-31-18-21-10-7-13-23(16-21)24(25)22-11-4-3-5-12-22/h3-5,7,9-14,16H,6,8,15,17-18H2,1-2H3,(H,29,30)(H2,26,27,28)/b19-14+,20-9+

IUPAC InChI key

IRMXEEMZDGNJKM-APFDVHGWSA-N
1NH

wwPDB Information

Atom count

65 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-04-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned