ChemComp-4YB: 5'-O-{[4-(2-carboxyphenyl)-4-oxobutanoyl]sulfamoyl}adenosine

Basic information

• Entry: Database: PDB chemical components / ID: 4YB
• Name: Name: 5'-O-{[4-(2-carboxyphenyl)-4-oxobutanoyl]sulfamoyl}adenosine

Chemical information

Composition

Formula: C₂₁H₂₂N₆O₁₀S / Number of atoms: 60 / Formula weight: 550.499 / Formal charge: 0

Others

5c5h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4YB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5C5H

History

Create component	Jun 22, 2015
Modify model coordinates code	Jul 3, 2015
Initial release	Oct 7, 2015

• External links: UniChem / ChemSpider / BindingDB / Brenda / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: c12ncnc(c1ncn2C4OC(COS(NC(CCC(c3c(C(=O)O)cccc3)=O)=O)(=O)=O)C(O)C4O)N
• CACTVS 3.385: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCC(=O)c4ccccc4C(O)=O)[CH](O)[CH]3O
• OpenEye OEToolkits 1.9.2: c1ccc(c(c1)C(=O)CCC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C(=O)O

SMILES CANONICAL

• CACTVS 3.385: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCC(=O)c4ccccc4C(O)=O)[C@@H](O)[C@H]3O
• OpenEye OEToolkits 1.9.2: c1ccc(c(c1)C(=O)CCC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C(=O)O

InChI

• InChI 1.03: InChI=1S/C21H22N6O10S/c22-18-15-19(24-8-23-18)27(9-25-15)20-17(31)16(30)13(37-20)7-36-38(34,35)26-14(29)6-5-12(28)10-3-1-2-4-11(10)21(32)33/h1-4,8-9,13,16-17,20,30-31H,5-7H2,(H,26,29)(H,32,33)(H2,22,23,24)/t13-,16-,17-,20-/m1/s1

InChIKey

• InChI 1.03: JRKRGBFWNBVHHH-AEVYOOLXSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 5'-O-{[4-(2-carboxyphenyl)-4-oxobutanoyl]sulfamoyl}adenosine
• OpenEye OEToolkits 1.9.2: 2-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxysulfonylamino]-4-oxidanylidene-butanoyl]benzoic acid

PDB entries

Showing all 1 items

PDB-5c5h:
R195K E. coli MenE with bound OSB-AMS