Chemical Components in the PDB

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JPO : Summary

Code

JPO

One-letter code

X

Molecule name

[(2R,3S,4R,5R)-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-(2-azanylethanoyl)sulfamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(2-azanylethanoyl)sulfamate

Formula

C12 H16 Cl N7 O7 S

Formal charge

0

Molecular weight

437.816 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(Cl)nc23
SMILES OpenEye OEToolkits 2.0.7 c1nc2c(nc(nc2n1C3C(C(C(O3)COS(=O)(=O)NC(=O)CN)O)O)Cl)N
Canonical SMILES CACTVS 3.385 NCC(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(Cl)nc23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc2c(nc(nc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)CN)O)O)Cl)N

IUPAC InChI

InChI=1S/C12H16ClN7O7S/c13-12-17-9(15)6-10(18-12)20(3-16-6)11-8(23)7(22)4(27-11)2-26-28(24,25)19-5(21)1-14/h3-4,7-8,11,22-23H,1-2,14H2,(H,19,21)(H2,15,17,18)/t4-,7-,8-,11-/m1/s1

IUPAC InChI key

GSOIQTQOUNQJFI-TZQXKBMNSA-N
JPO

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-25

Last modified at

2023-01-27

Status

Released

Obsoleted

Not Assigned