Chemical Components in the PDB

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JSA : Summary

Code

JSA

One-letter code

X

Molecule name

5'-O-{[(1R)-1-hydroxydodecyl]sulfamoyl}adenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-{[(1R)-1-hydroxydodecyl]sulfamoyl}adenosine
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(1~{R})-1-oxidanyldodecyl]sulfamate

Formula

C22 H38 N6 O7 S

Formal charge

0

Molecular weight

530.638 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c23n(C1OC(COS(NC(CCCCCCCCCCC)O)(=O)=O)C(C1O)O)cnc2c(ncn3)N
SMILES CACTVS 3.385 CCCCCCCCCCC[CH](O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCC(NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O
Canonical SMILES CACTVS 3.385 CCCCCCCCCCC[C@@H](O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCC[C@H](NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O

IUPAC InChI

InChI=1S/C22H38N6O7S/c1-2-3-4-5-6-7-8-9-10-11-16(29)27-36(32,33)34-12-15-18(30)19(31)22(35-15)28-14-26-17-20(23)24-13-25-21(17)28/h13-16,18-19,22,27,29-31H,2-12H2,1H3,(H2,23,24,25)/t15-,16-,18-,19-,22-/m1/s1

IUPAC InChI key

MDBNEGOGGFLHNH-FBLYDNEXSA-N
JSA

wwPDB Information

Atom count

74 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-11

Last modified at

2019-04-19

Status

Released

Obsoleted

Not Assigned