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- ChemComp-OFR: prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo... -

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Basic information

EntryDatabase: PDB chemical components / ID: OFR
NameName: prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate

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Chemical information

Composition
Formula: C21H23N3O4 / Number of atoms: 51 / Formula weight: 381.425 / Formal charge: 0
Others

7uty

Type: non-polymer / PDB classification: HETAIN / Three letter code: OFR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UTY
History
Create componentApr 28, 2022
Initial releaseAug 24, 2022
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 12.01O=C(OCC=C)C1=C(C)NC2=C(C1c1ccc(C)cc1)C(=O)NC(=O)N2CC
CACTVS 3.385CCN1C(=O)NC(=O)C2=C1NC(=C([CH]2c3ccc(C)cc3)C(=O)OCC=C)C
OpenEye OEToolkits 2.0.7CCN1C2=C(C(C(=C(N2)C)C(=O)OCC=C)c3ccc(cc3)C)C(=O)NC1=O

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SMILES CANONICAL

CACTVS 3.385CCN1C(=O)NC(=O)C2=C1NC(=C([C@H]2c3ccc(C)cc3)C(=O)OCC=C)C
OpenEye OEToolkits 2.0.7CCN1C2=C([C@@H](C(=C(N2)C)C(=O)OCC=C)c3ccc(cc3)C)C(=O)NC1=O

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InChI

InChI 1.03InChI=1S/C21H23N3O4/c1-5-11-28-20(26)15-13(4)22-18-17(19(25)23-21(27)24(18)6-2)16(15)14-9-7-12(3)8-10-14/h5,7-10,16,22H,1,6,11H2,2-4H3,(H,23,25,27)/t16-/m1/s1

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InChIKey

InChI 1.03WWSMMSQOAGMCFL-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01prop-2-en-1-yl (5S)-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate
OpenEye OEToolkits 2.0.7prop-2-enyl (5~{S})-1-ethyl-7-methyl-5-(4-methylphenyl)-2,4-bis(oxidanylidene)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate

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PDB entries

Showing all 2 items

PDB-7uty:
First bromodomain of BRD4 liganded with compound 2c

PDB-7uuu:
First bromodomain of BRDT liganded with compound 2c

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