Chemical Components in the PDB

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8LQ : Summary

Code

8LQ

One-letter code

X

Molecule name

[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (3~{S})-3-oxidanylbutanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (3~{S})-3-oxidanylbutanoate

Formula

C14 H20 N5 O9 P

Formal charge

0

Molecular weight

433.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](O)CC(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 2.0.6 CC(CC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O
Canonical SMILES CACTVS 3.385 C[C@H](O)CC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](CC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O

IUPAC InChI

InChI=1S/C14H20N5O9P/c1-6(20)2-8(21)28-29(24,25)26-3-7-10(22)11(23)14(27-7)19-5-18-9-12(15)16-4-17-13(9)19/h4-7,10-11,14,20,22-23H,2-3H2,1H3,(H,24,25)(H2,15,16,17)/t6-,7+,10+,11+,14+/m0/s1

IUPAC InChI key

ZNHASVNGLACCHV-LTOLZBHSSA-N
8LQ

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-09

Last modified at

2019-08-23

Status

Released

Obsoleted

Not Assigned