Chemical Components in the PDB

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6LI : Summary

Code

6LI

One-letter code

X

Molecule name

7-[2-(4-chlorophenoxy)ethyl]guanosine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 7-[2-(4-chlorophenoxy)ethyl]guanosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6 [(2R,3S,4R,5R)-5-[2-azanyl-7-[2-(4-chloranylphenoxy)ethyl]-6-oxidanylidene-1H-purin-7-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C18 H22 Cl N5 O9 P

Formal charge

1

Molecular weight

518.822 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc4ccc(OCC[n+]2c1c(N=C(N)NC1=O)n(c2)C3OC(C(O)C3O)COP(=O)(O)O)cc4
SMILES CACTVS 3.370 NC1=Nc2n(c[n+](CCOc3ccc(Cl)cc3)c2C(=O)N1)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1OCC[n+]2cn(c3c2C(=O)NC(=N3)N)C4C(C(C(O4)COP(=O)(O)O)O)O)Cl
Canonical SMILES CACTVS 3.370 NC1=Nc2n(c[n+](CCOc3ccc(Cl)cc3)c2C(=O)N1)[C@@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1OCC[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)Cl

IUPAC InChI

InChI=1S/C18H21ClN5O9P/c19-9-1-3-10(4-2-9)31-6-5-23-8-24(15-12(23)16(27)22-18(20)21-15)17-14(26)13(25)11(33-17)7-32-34(28,29)30/h1-4,8,11,13-14,17,25-26H,5-7H2,(H4-,20,21,22,27,28,29,30)/p+1/t11-,13-,14-,17-/m1/s1

IUPAC InChI key

QWFXGVANFMDSMH-LSCFUAHRSA-O
6LI

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-22

Last modified at

2012-04-06

Status

Released

Obsoleted

Not Assigned