Chemical Components in the PDB

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HFR : Summary

Code

HFR

One-letter code

X

Molecule name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-[(3S)-3-azanyl-3-(3-bromophenyl)propanoyl]sulfamate

Systematic names

ProgramVersionName
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]methyl ~{N}-[(3~{S})-3-azanyl-3-(3-bromophenyl)propanoyl]sulfamate

Formula

C19 H22 Br N7 O7 S

Formal charge

0

Molecular weight

572.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4cccc(Br)c4
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Br)C(CC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)c4cccc(Br)c4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)Br)[C@H](CC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N

IUPAC InChI

InChI=1S/C19H22BrN7O7S/c20-10-3-1-2-9(4-10)11(21)5-13(28)26-35(31,32)33-6-12-15(29)16(30)19(34-12)27-8-25-14-17(22)23-7-24-18(14)27/h1-4,7-8,11-12,15-16,19,29-30H,5-6,21H2,(H,26,28)(H2,22,23,24)/t11-,12+,15+,16+,19+/m0/s1

IUPAC InChI key

WNUVXRXSVWIUPZ-NSDPQSHHSA-N
HFR

wwPDB Information

Atom count

57 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-28

Last modified at

2021-02-26

Status

Released

Obsoleted

Not Assigned