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- ChemComp-R3J: benzyl [2-(5-hydroxy-4-{[2-(2-methoxypyridin-4-yl)ethyl]carbamoyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: R3J
NameName: benzyl [2-(5-hydroxy-4-{[2-(2-methoxypyridin-4-yl)ethyl]carbamoyl}-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate

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Chemical information

Composition
Formula: C24H27N5O6 / Number of atoms: 62 / Formula weight: 481.501 / Formal charge: 0
Others

6vll

Type: non-polymer / PDB classification: HETAIN / Three letter code: R3J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VLL
History
Create componentJan 28, 2020
Initial releaseFeb 24, 2021
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

ACDLabs 12.01C2(=O)C(=C(C(NCCc1cc(OC)ncc1)=O)N=C(N2)C(NC(OCc3ccccc3)=O)(C)C)O
CACTVS 3.385COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C)NC(=O)OCc3ccccc3)ccn1
OpenEye OEToolkits 2.0.7CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCc2ccnc(c2)OC)NC(=O)OCc3ccccc3

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SMILES CANONICAL

CACTVS 3.385COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)C(C)(C)NC(=O)OCc3ccccc3)ccn1
OpenEye OEToolkits 2.0.7CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCCc2ccnc(c2)OC)NC(=O)OCc3ccccc3

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InChI

InChI 1.03InChI=1S/C24H27N5O6/c1-24(2,29-23(33)35-14-16-7-5-4-6-8-16)22-27-18(19(30)21(32)28-22)20(31)26-12-10-15-9-11-25-17(13-15)34-3/h4-9,11,13,30H,10,12,14H2,1-3H3,(H,26,31)(H,29,33)(H,27,28,32)

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InChIKey

InChI 1.03FTJIBWRYBXLDQU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01benzyl [2-(5-hydroxy-4-{[2-(2-methoxypyridin-4-yl)ethyl]carbamoyl}-6-oxo-1,6-dihydropyrimidin-2-yl)propan-2-yl]carbamate
OpenEye OEToolkits 2.0.7(phenylmethyl) ~{N}-[2-[4-[2-(2-methoxypyridin-4-yl)ethylcarbamoyl]-5-oxidanyl-6-oxidanylidene-1~{H}-pyrimidin-2-yl]propan-2-yl]carbamate

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PDB entries

Showing all 2 items

PDB-6vll:
The crystal structure of the 2009/H1N1/California PA endonuclease mutant I38T in complex with SJ000986213

PDB-7n8f:
The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ000988288

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