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- ChemComp-5CA: 5'-O-(N-(L-CYSTEINYL)-SULFAMOYL)ADENOSINE -

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Basic information

EntryDatabase: PDB chemical components / ID: 5CA
NameName: 5'-O-(N-(L-cysteinyl)-sulfamoyl)adenosine

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Chemical information

Composition
Formula: C13H19N7O7S2 / Number of atoms: 48 / Formula weight: 449.463 / Formal charge: 0
Others

1nj1

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5CA / Model coordinates PDB-ID: 1NJ1
History
Create componentJan 7, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)CS
CACTVS 3.341N[CH](CS)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CS)N)O)O)N

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SMILES CANONICAL

CACTVS 3.341N[C@@H](CS)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CS)N)O)O)N

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InChI

InChI 1.03InChI=1S/C13H19N7O7S2/c14-5(2-28)12(23)19-29(24,25)26-1-6-8(21)9(22)13(27-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-22,28H,1-2,14H2,(H,19,23)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1

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InChIKey

InChI 1.03FTSDEWPMACCNGN-YTMOPEAISA-N

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SYSTEMATIC NAME

ACDLabs 10.045'-O-(L-cysteinylsulfamoyl)adenosine
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-[(2R)-2-amino-3-sulfanyl-propanoyl]sulfamate

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PDB entries

Showing all 4 items

PDB-1nj1:
Crystal structure of Prolyl-tRNA Synthetase from Methanothermobacter thermautotrophicus bound to cysteine sulfamoyl adenylate

PDB-2i4n:
Rhodopseudomonas palustris prolyl-tRNA synthetase in complex with CysAMS

PDB-2z0x:
Crystal structure of ProX-CysSA complex from T. thermophilus

PDB-3c8z:
The 1.6 A Crystal Structure of MshC: The Rate Limiting Enzyme in the Mycothiol Biosynthetic Pathway

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