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- ChemComp-KP3: 5'-O-({1-[(2E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-... -

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Basic information

EntryDatabase: PDB chemical components / ID: KP3
NameName: 5'-O-({1-[(2E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-methylbut-2-en-1-yl]-1H-1,2,3-triazol-4-yl}methyl)adenosine

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Chemical information

Composition
Formula: C28H32N8O8 / Number of atoms: 76 / Formula weight: 608.602 / Formal charge: 0
Others

4zqp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KP3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZQP
History
Create componentMay 12, 2015
Initial releaseJun 17, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C2c1c(O)c(c(c(c1CO2)C)OC)C\C=C(/C)Cn3cc(nn3)COCC6C(O)C(C(n4cnc5c4ncnc5N)O6)O
CACTVS 3.385COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)Cn3cc(COC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)nn3
OpenEye OEToolkits 1.9.2Cc1c2c(c(c(c1OC)CC=C(C)Cn3cc(nn3)COCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)C(=O)OC2

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SMILES CANONICAL

CACTVS 3.385COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)Cn3cc(COC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)nn3
OpenEye OEToolkits 1.9.2Cc1c2c(c(c(c1OC)C/C=C(\C)/Cn3cc(nn3)COC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)C(=O)OC2

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InChI

InChI 1.03InChI=1S/C28H32N8O8/c1-13(4-5-16-21(37)19-17(9-43-28(19)40)14(2)24(16)41-3)6-35-7-15(33-34-35)8-42-10-18-22(38)23(39)27(44-18)36-12-32-20-25(29)30-11-31-26(20)36/h4,7,11-12,18,22-23,27,37-39H,5-6,8-10H2,1-3H3,(H2,29,30,31)/b13-4+/t18-,22-,23-,27-/m1/s1

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InChIKey

InChI 1.03KHAINKCXZBTBIV-WDLZNNHFSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-({1-[(2E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-methylbut-2-en-1-yl]-1H-1,2,3-triazol-4-yl}methyl)adenosine
OpenEye OEToolkits 1.9.26-[(E)-4-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethyl]-1,2,3-triazol-1-yl]-3-methyl-but-2-enyl]-5-methoxy-4-methyl-7-oxidanyl-3H-2-benzofuran-1-one

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PDB entries

Showing all 1 items

PDB-4zqp:
Crystal Structure of the Catalytic Domain of the Inosine Monophosphate Dehydrogenase from Mycobacterium tuberculosis in the complex with IMP and the inhibitor MAD1

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