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1HZ : Summary

Code

1HZ

One-letter code

X

Molecule name

5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}amino)adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-deoxy-5'-({[2-(2,3-dihydroxyphenyl)ethyl]sulfonyl}amino)adenosine
OpenEye OEToolkits 1.7.6 N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-[2,3-bis(oxidanyl)phenyl]ethanesulfonamide

Formula

C18 H22 N6 O7 S

Formal charge

0

Molecular weight

466.468 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCc4cccc(O)c4O
SMILES CACTVS 3.370 Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)CCc4cccc(O)c4O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)O)O)CCS(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES CACTVS 3.370 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)CCc4cccc(O)c4O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(c(c(c1)O)O)CCS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

IUPAC InChI

InChI=1S/C18H22N6O7S/c19-16-12-17(21-7-20-16)24(8-22-12)18-15(28)14(27)11(31-18)6-23-32(29,30)5-4-9-2-1-3-10(25)13(9)26/h1-3,7-8,11,14-15,18,23,25-28H,4-6H2,(H2,19,20,21)/t11-,14-,15-,18-/m1/s1

IUPAC InChI key

JESVQFVPCGDKBX-XKLVTHTNSA-N
1HZ

wwPDB Information

Atom count

54 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-09

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned