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- ChemComp-Y5M: 7-methoxy-4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y5M
NameName: 7-methoxy-4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,4-dihydroquinoxalin-2(1H)-one

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Chemical information

Composition
Formula: C17H18N4O2 / Number of atoms: 41 / Formula weight: 310.35 / Formal charge: 0
Others

6x1f

Type: non-polymer / PDB classification: HETAIN / Three letter code: Y5M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X1F
History
Create componentMay 20, 2020
Initial releaseSep 22, 2021
External linksUniChem / ChemSpider / ChEMBL / 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 12.01Cc1nc4c(c(n1)N3c2ccc(cc2NC(C3)=O)OC)CCC4
CACTVS 3.385COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4CCCc34
OpenEye OEToolkits 2.0.7Cc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2

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SMILES CANONICAL

CACTVS 3.385COc1ccc2N(CC(=O)Nc2c1)c3nc(C)nc4CCCc34
OpenEye OEToolkits 2.0.7Cc1nc2c(c(n1)N3CC(=O)Nc4c3ccc(c4)OC)CCC2

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InChI

InChI 1.03InChI=1S/C17H18N4O2/c1-10-18-13-5-3-4-12(13)17(19-10)21-9-16(22)20-14-8-11(23-2)6-7-15(14)21/h6-8H,3-5,9H2,1-2H3,(H,20,22)

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InChIKey

InChI 1.03UEPKZTFWZFQXML-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-methoxy-4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3,4-dihydroquinoxalin-2(1H)-one
OpenEye OEToolkits 2.0.77-methoxy-4-(2-methyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-4-yl)-1,3-dihydroquinoxalin-2-one

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PDB entries

Showing all 1 items

PDB-6x1f:
Tubulin-RB3_SLD-TTL in complex with compound 5m

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