Chemical Components in the PDB

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6DF : Summary

Code

6DF

One-letter code

X

Molecule name

[6-methyl-5-oxidanyl-4-[(~{E})-[(1~{R})-1-phenylethyl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 [6-methyl-5-oxidanyl-4-[(~{E})-[(1~{R})-1-phenylethyl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate

Formula

C16 H19 N2 O5 P

Formal charge

0

Molecular weight

350.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.5 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C)c2ccccc2)O
Canonical SMILES CACTVS 3.385 C[C@@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](C)c2ccccc2)O

IUPAC InChI

InChI=1S/C16H19N2O5P/c1-11(13-6-4-3-5-7-13)18-9-15-14(10-23-24(20,21)22)8-17-12(2)16(15)19/h3-9,11,19H,10H2,1-2H3,(H2,20,21,22)/b18-9+/t11-/m1/s1

IUPAC InChI key

ZBWJIKYNMPWLJE-PBFYJAPKSA-N
6DF

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-18

Last modified at

2016-07-22

Status

Released

Obsoleted

Not Assigned