Chemical Components in the PDB

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YSA : Summary

Code

YSA

One-letter code

X

Molecule name

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

Synonyms

TYROSYLADENYLATE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-(L-tyrosylsulfamoyl)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-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate

Formula

C19 H23 N7 O8 S

Formal charge

0

Molecular weight

509.493 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc4ccc(O)cc4
SMILES CACTVS 3.341 N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N)O
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N)O

IUPAC InChI

InChI=1S/C19H23N7O8S/c20-11(5-9-1-3-10(27)4-2-9)18(30)25-35(31,32)33-6-12-14(28)15(29)19(34-12)26-8-24-13-16(21)22-7-23-17(13)26/h1-4,7-8,11-12,14-15,19,27-29H,5-6,20H2,(H,25,30)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1

IUPAC InChI key

MJZAZMKENKZBAJ-QTOWJTHWSA-N
YSA

wwPDB Information

Atom count

58 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-03-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned