Chemical Components in the PDB

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9L3 : Summary

Code

9L3

One-letter code

X

Molecule name

[(2R,3S,5R)-5-(4-azanyl-5-methyl-pyrimidin-1-ium-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},5~{R})-5-(4-azanyl-5-methyl-pyrimidin-1-ium-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C10 H17 N3 O6 P

Formal charge

1

Molecular weight

306.232 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1c[n+](cnc1N)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
SMILES OpenEye OEToolkits 2.0.6 Cc1c[n+](cnc1N)C2CC(C(O2)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 Cc1c[n+](cnc1N)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c[n+](cnc1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C10H16N3O6P/c1-6-3-13(5-12-10(6)11)9-2-7(14)8(19-9)4-18-20(15,16)17/h3,5,7-9,11,14H,2,4H2,1H3,(H2,15,16,17)/p+1/t7-,8+,9+/m0/s1

IUPAC InChI key

RJJVNUWWHKQVPB-DJLDLDEBSA-O
9L3

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-22

Last modified at

2022-03-16

Status

Released

Obsoleted

Not Assigned