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

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Basic information

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

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Chemical information

Composition
Formula: C17H23N9O5 / Number of atoms: 54 / Formula weight: 433.422 / Formal charge: 0
Others

5lv2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LHB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LV2
History
Create componentSep 13, 2016
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(CNC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N
OpenEye OEToolkits 2.0.5COCN1C=C(C(=NC1=O)N)CNCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

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SMILES CANONICAL

CACTVS 3.385COCN1C=C(CNC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N
OpenEye OEToolkits 2.0.5COCN1C=C(C(=NC1=O)N)CNC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

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InChI

InChI 1.03InChI=1S/C17H23N9O5/c1-30-7-25-4-8(13(18)24-17(25)29)2-20-3-9-11(27)12(28)16(31-9)26-6-23-10-14(19)21-5-22-15(10)26/h4-6,9,11-12,16,20,27-28H,2-3,7H2,1H3,(H2,18,24,29)(H2,19,21,22)/t9-,11-,12-,16-/m1/s1

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InChIKey

InChI 1.03XNIWXZNBHJGVPA-UBEDBUPSSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.55-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]methyl]-4-azanyl-1-(methoxymethyl)pyrimidin-2-one

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PDB entries

Showing all 1 items

PDB-5lv2:
Crystal structure of mouse CARM1 in complex with inhibitor LH1246

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