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- ChemComp-4QU: 11-methyl-3-(pyridin-3-ylmethyl)-4H-pyrimido[5'',4'':5',6']pyrido... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4QU
NameName: 11-methyl-3-(pyridin-3-ylmethyl)-4H-pyrimido[5'',4'':5',6']pyrido[2',3':4,5]pyrimido[1,2-b]pyridine-4,6(3H)-dione

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Chemical information

Composition
Formula: C20H14N6O2 / Number of atoms: 42 / Formula weight: 370.364 / Formal charge: 0
Others

7fd6

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4QU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FD6
History
Create componentAug 3, 2021
Initial releaseJul 20, 2022
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

CACTVS 3.385CC1=CC=CN2C(=O)c3cc4C(=O)N(Cc5cccnc5)C=Nc4nc3N=C12
OpenEye OEToolkits 2.0.7CC1=CC=CN2C1=Nc3c(cc4c(n3)N=CN(C4=O)Cc5cccnc5)C2=O

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SMILES CANONICAL

CACTVS 3.385CC1=CC=CN2C(=O)c3cc4C(=O)N(Cc5cccnc5)C=Nc4nc3N=C12
OpenEye OEToolkits 2.0.7CC1=CC=CN2C1=Nc3c(cc4c(n3)N=CN(C4=O)Cc5cccnc5)C2=O

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InChI

InChI 1.03InChI=1S/C20H14N6O2/c1-12-4-3-7-26-18(12)24-17-15(20(26)28)8-14-16(23-17)22-11-25(19(14)27)10-13-5-2-6-21-9-13/h2-9,11H,10H2,1H3

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InChIKey

InChI 1.03BFJYZGRLIJMXES-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7fd6:
Crystal structure of SmChiA in complex with 6a

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