Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

7NO : Summary

Code

7NO

One-letter code

X

Molecule name

[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl] (2~{S})-2-azanyl-4-methylsulfanyl-butanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl] (2~{S})-2-azanyl-4-methylsulfanyl-butanoate

Formula

C15 H23 N6 O8 P S

Formal charge

0

Molecular weight

478.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CSCC[CH](N)C(=O)O[CH]1[CH](CO[P](O)(O)=O)O[CH]([CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 2.0.7 CSCCC(C(=O)OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(=O)(O)O)N
Canonical SMILES CACTVS 3.385 CSCC[C@H](N)C(=O)O[C@@H]1[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 2.0.7 CSCC[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)n2cnc3c2ncnc3N)COP(=O)(O)O)N

IUPAC InChI

InChI=1S/C15H23N6O8PS/c1-31-3-2-7(16)15(23)29-11-8(4-27-30(24,25)26)28-14(10(11)22)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22H,2-4,16H2,1H3,(H2,17,18,19)(H2,24,25,26)/t7-,8+,10+,11+,14+/m0/s1

IUPAC InChI key

QTJGZHBCXHRMIV-TWBCTODHSA-N
7NO

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-09

Last modified at

2022-07-15

Status

Released

Obsoleted

Not Assigned