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

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Basic information

EntryDatabase: PDB chemical components / ID: 76M
NameName: [(2~{S},5~{R})-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]-(2-methylpropyl)azanium

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Chemical information

Composition
Formula: C19H33N7O5 / Number of atoms: 64 / Formula weight: 439.509 / Formal charge: 2
Others

5lsy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 76M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LSY
History
Create componentSep 6, 2016
Initial releaseOct 12, 2016
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(C)C[NH2+][CH](CC[CH]([NH3+])C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.5CC(C)C[NH2+]C(CCC(C(=O)O)[NH3+])CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[NH2+][C@@H](CC[C@@H]([NH3+])C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.5CC(C)C[NH2+][C@@H](CC[C@H](C(=O)O)[NH3+])C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

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InChI

InChI 1.03InChI=1S/C19H31N7O5/c1-9(2)6-22-10(3-4-11(20)19(29)30)5-12-14(27)15(28)18(31-12)26-8-25-13-16(21)23-7-24-17(13)26/h7-12,14-15,18,22,27-28H,3-6,20H2,1-2H3,(H,29,30)(H2,21,23,24)/p+2/t10-,11+,12+,14+,15+,18+/m0/s1

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InChIKey

InChI 1.03JFKLCPCUECHESR-SNDYUSLUSA-P

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5[(2~{S},5~{R})-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]-(2-methylpropyl)azanium

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PDB entries

Showing all 1 items

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

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