ChemComp-76O: [(2~{R},5~{S})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)...

Basic information

• Entry: Database: PDB chemical components / ID: 76O
• Name: Name: [(2~{R},5~{S})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(phenylmethyl)azanium

Chemical information

Composition

Formula: C₂₂H₃₁N₇O₅ / Number of atoms: 65 / Formula weight: 473.525 / Formal charge: 2

Others

5lsx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 76O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LSX

History

Create component	Sep 6, 2016
Initial release	Oct 5, 2016

• External links: UniChem / ChemSpider / PubChem / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: Nc1ncnc2n(cnc12)[CH]3O[CH](C[CH](CC[CH]([NH3+])C(O)=O)[NH2+]Cc4ccccc4)[CH](O)[CH]3O
• OpenEye OEToolkits 2.0.5: c1ccc(cc1)C[NH2+]C(CCC(C(=O)O)[NH3+])CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

SMILES CANONICAL

• CACTVS 3.385: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](C[C@@H](CC[C@H]([NH3+])C(O)=O)[NH2+]Cc4ccccc4)[C@@H](O)[C@H]3O
• OpenEye OEToolkits 2.0.5: c1ccc(cc1)C[NH2+][C@H](CC[C@@H](C(=O)O)[NH3+])C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

InChI

• InChI 1.03: InChI=1S/C22H29N7O5/c23-14(22(32)33)7-6-13(25-9-12-4-2-1-3-5-12)8-15-17(30)18(31)21(34-15)29-11-28-16-19(24)26-10-27-20(16)29/h1-5,10-11,13-15,17-18,21,25,30-31H,6-9,23H2,(H,32,33)(H2,24,26,27)/p+2/t13-,14+,15-,17-,18-,21-/m1/s1

InChIKey

• InChI 1.03: FIOIMCLLFNYJFV-ZGTZEGHKSA-P

SYSTEMATIC NAME

• OpenEye OEToolkits 2.0.5: [(2~{R},5~{S})-1-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(phenylmethyl)azanium

PDB entries

Showing all 1 items

PDB-5lsx:
Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives