Chemical Components in the PDB

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LXR : Summary

Code

LXR

One-letter code

X

Molecule name

5'-O-[(S)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-[(S)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-(2-azanylimidazol-1-yl)phosphinic acid

Formula

C13 H17 N8 O6 P

Formal charge

0

Molecular weight

412.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1nccn1P(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
SMILES CACTVS 3.385 Nc1nccn1[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
SMILES OpenEye OEToolkits 2.0.7 c1cn(c(n1)N)P(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES CACTVS 3.385 Nc1nccn1[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cn(c(n1)N)P(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

IUPAC InChI

InChI=1S/C13H17N8O6P/c14-10-7-11(18-4-17-10)20(5-19-7)12-9(23)8(22)6(27-12)3-26-28(24,25)21-2-1-16-13(21)15/h1-2,4-6,8-9,12,22-23H,3H2,(H2,15,16)(H,24,25)(H2,14,17,18)/t6-,8-,9-,12-/m1/s1

IUPAC InChI key

VRUNWCWGNRYOCC-WOUKDFQISA-N
LXR

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-09

Last modified at

2023-03-10

Status

Released

Obsoleted

Not Assigned