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- ChemComp-LHD: 2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidan... -

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Basic information

EntryDatabase: PDB chemical components / ID: LHD
NameName: 2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]azanium

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Chemical information

Composition
Formula: C18H26N9O5 / Number of atoms: 58 / Formula weight: 448.456 / Formal charge: 1
Others

5tbj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LHD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TBJ
History
Create componentSep 14, 2016
Modify formulaSep 14, 2017
Initial releaseSep 20, 2017
External linksUniChem / ChemSpider / 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 3.385COCN1C=C(C[NH2+]CC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N
OpenEye OEToolkits 2.0.6COCN1C=C(C(=NC1=O)N)C[NH2+]CCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

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SMILES CANONICAL

CACTVS 3.385COCN1C=C(C[NH2+]CC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N
OpenEye OEToolkits 2.0.6COCN1C=C(C(=NC1=O)N)C[NH2+]CC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

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InChI

InChI 1.03InChI=1S/C18H25N9O5/c1-31-8-26-5-9(14(19)25-18(26)30)4-21-3-2-10-12(28)13(29)17(32-10)27-7-24-11-15(20)22-6-23-16(11)27/h5-7,10,12-13,17,21,28-29H,2-4,8H2,1H3,(H2,19,25,30)(H2,20,22,23)/p+1/t10-,12-,13-,17-/m1/s1

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InChIKey

InChI 1.03YHTQXGJBVFZAQM-CNEMSGBDSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]azanium

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PDB entries

Showing all 1 items

PDB-5tbj:
Crystal structure of mouse CARM1 in complex with inhibitor LH1452

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