Chemical Components in the PDB

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KAA : Summary

Code

KAA

One-letter code

X

Molecule name

5'-O-[(L-LYSYLAMINO)SULFONYL]ADENOSINE

Synonyms

5'-O-[N-(L-LYSYL)SULFAMOYL]ADENOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-(L-lysylsulfamoyl)adenosine
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-[(2S)-2,6-diaminohexanoyl]sulfamate

Formula

C16 H26 N8 O7 S

Formal charge

0

Molecular weight

474.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CCCCN
SMILES CACTVS 3.341 NCCCC[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CCCCN)N)O)O)N
Canonical SMILES CACTVS 3.341 NCCCC[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CCCCN)N)O)O)N

IUPAC InChI

InChI=1S/C16H26N8O7S/c17-4-2-1-3-8(18)15(27)23-32(28,29)30-5-9-11(25)12(26)16(31-9)24-7-22-10-13(19)20-6-21-14(10)24/h6-9,11-12,16,25-26H,1-5,17-18H2,(H,23,27)(H2,19,20,21)/t8-,9+,11+,12+,16+/m0/s1

IUPAC InChI key

NARKTLKJPPMFJF-LEJQEAHTSA-N
KAA

wwPDB Information

Atom count

58 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-13

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned