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- ChemComp-ZHJ: 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZHJ
NameName: 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide

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Chemical information

Composition
Formula: C20H19N3O5 / Number of atoms: 47 / Formula weight: 381.382 / Formal charge: 0
Others

7ml8

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZHJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ML8
History
Create componentApr 28, 2021
Initial releaseOct 27, 2021
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

ACDLabs 12.01OC1=C(N=C(NC1=O)c1ccccc1)C(=O)NCCc1ccc(O)c(OC)c1
CACTVS 3.385COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3)ccc1O
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)c3ccccc3)O

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SMILES CANONICAL

CACTVS 3.385COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3)ccc1O
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)c3ccccc3)O

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InChI

InChI 1.03InChI=1S/C20H19N3O5/c1-28-15-11-12(7-8-14(15)24)9-10-21-19(26)16-17(25)20(27)23-18(22-16)13-5-3-2-4-6-13/h2-8,11,24-25H,9-10H2,1H3,(H,21,26)(H,22,23,27)

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InChIKey

InChI 1.03SMGLFQZBAVAYPQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-phenyl-1,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[2-(3-methoxy-4-oxidanyl-phenyl)ethyl]-5-oxidanyl-6-oxidanylidene-2-phenyl-1~{H}-pyrimidine-4-carboxamide

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PDB entries

Showing all 1 items

PDB-7ml8:
The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with SJ001023038

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