Chemical Components in the PDB

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G0F : Summary

Code

G0F

One-letter code

X

Molecule name

[6-methyl-4-[(3-methylsulfanylpropylamino)methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [6-methyl-4-[(3-methylsulfanylpropylamino)methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

Formula

C12 H21 N2 O5 P S

Formal charge

0

Molecular weight

336.344 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CSCCCNCc1c(O)c(C)ncc1CO[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCSC)O
Canonical SMILES CACTVS 3.385 CSCCCNCc1c(O)c(C)ncc1CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCSC)O

IUPAC InChI

InChI=1S/C12H21N2O5PS/c1-9-12(15)11(7-13-4-3-5-21-2)10(6-14-9)8-19-20(16,17)18/h6,13,15H,3-5,7-8H2,1-2H3,(H2,16,17,18)

IUPAC InChI key

AGFAHJKGUOFCGH-UHFFFAOYSA-N
G0F

wwPDB Information

Atom count

42 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-14

Last modified at

2021-01-22

Status

Released

Obsoleted

Not Assigned