Chemical Components in the PDB

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P89 : Summary

Code

P89

One-letter code

X

Molecule name

[6-methyl-5-oxidanyl-4-[(~{E})-2-oxidanylideneundecyliminomethyl]pyridin-3-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [6-methyl-5-oxidanyl-4-[(~{E})-2-oxidanylideneundecyliminomethyl]pyridin-3-yl]methyl dihydrogen phosphate

Formula

C19 H31 N2 O6 P

Formal charge

0

Molecular weight

414.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCC(=O)CN=Cc1c(O)c(C)ncc1CO[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCC(=O)CN=Cc1c(cnc(c1O)C)COP(=O)(O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCC(=O)CN=Cc1c(O)c(C)ncc1CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCC(=O)C/N=C/c1c(cnc(c1O)C)COP(=O)(O)O

IUPAC InChI

InChI=1S/C19H31N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23H,3-10,12,14H2,1-2H3,(H2,24,25,26)/b20-13+

IUPAC InChI key

NFGPSQDCIMWBHR-DEDYPNTBSA-N
P89

wwPDB Information

Atom count

59 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-08

Last modified at

2018-09-26

Status

Released

Obsoleted

Not Assigned