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- ChemComp-6U3: 2-[1-[(2~{R})-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6U3
NameName: 2-[1-[(2~{R})-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-bis(oxidanylidene)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-propanamide

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Chemical information

Composition
Formula: C28H32N4O7S / Number of atoms: 72 / Formula weight: 568.641 / Formal charge: 0
Others

5kkn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6U3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KKN
History
Create componentJun 23, 2016
Initial releaseJul 13, 2016
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.385COc1ccccc1[CH](CN2C(=O)N(C(=O)c3c(C)c(sc23)c4occn4)C(C)(C)C(N)=O)OC5CCOCC5
OpenEye OEToolkits 2.0.5Cc1c2c(sc1c3ncco3)N(C(=O)N(C2=O)C(C)(C)C(=O)N)CC(c4ccccc4OC)OC5CCOCC5

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SMILES CANONICAL

CACTVS 3.385COc1ccccc1[C@H](CN2C(=O)N(C(=O)c3c(C)c(sc23)c4occn4)C(C)(C)C(N)=O)OC5CCOCC5
OpenEye OEToolkits 2.0.5Cc1c2c(sc1c3ncco3)N(C(=O)N(C2=O)C(C)(C)C(=O)N)C[C@@H](c4ccccc4OC)OC5CCOCC5

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InChI

InChI 1.03InChI=1S/C28H32N4O7S/c1-16-21-24(33)32(28(2,3)26(29)34)27(35)31(25(21)40-22(16)23-30-11-14-38-23)15-20(39-17-9-12-37-13-10-17)18-7-5-6-8-19(18)36-4/h5-8,11,14,17,20H,9-10,12-13,15H2,1-4H3,(H2,29,34)/t20-/m0/s1

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InChIKey

InChI 1.03HSRWXLIYNCKHRZ-FQEVSTJZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.52-[1-[(2~{R})-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-bis(oxidanylidene)thieno[2,3-d]pyrimidin-3-yl]-2-methyl-propanamide

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PDB entries

Showing all 1 items

PDB-5kkn:
Crystal structure of human ACC2 BC domain in complex with ND-646, the primary amide of ND-630

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