Chemical Components in the PDB

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0TL : Summary

Code

0TL

One-letter code

X

Molecule name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C11 H16 N5 O8 P

Formal charge

0

Molecular weight

377.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C]3(CO)O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3(C(C(C(O3)COP(=O)(O)O)O)O)CO)N
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@]3(CO)O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)CO)N

IUPAC InChI

InChI=1S/C11H16N5O8P/c12-9-6-10(14-3-13-9)16(4-15-6)11(2-17)8(19)7(18)5(24-11)1-23-25(20,21)22/h3-5,7-8,17-19H,1-2H2,(H2,12,13,14)(H2,20,21,22)/t5-,7-,8-,11-/m1/s1

IUPAC InChI key

PUGLBCLMBSWMMC-IOSLPCCCSA-N
0TL

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-14

Last modified at

2022-09-23

Status

Released

Obsoleted

Not Assigned