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- ChemComp-M9M: 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: M9M
NameName: 4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one

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Chemical information

Composition
Formula: C23H31N3O3 / Number of atoms: 60 / Formula weight: 397.511 / Formal charge: 0
Others

5age

Type: non-polymer / PDB classification: HETAIN / Three letter code: M9M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AGE
History
Create componentJan 29, 2015
Initial releaseOct 7, 2015
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=C1N(c2ccc(cc2OC1)CCCCC3CCN(C)CC3)Cc4noc(c4)C
CACTVS 3.385CN1CCC(CCCCc2ccc3N(Cc4cc(C)on4)C(=O)COc3c2)CC1
OpenEye OEToolkits 1.7.6Cc1cc(no1)CN2c3ccc(cc3OCC2=O)CCCCC4CCN(CC4)C

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SMILES CANONICAL

CACTVS 3.385CN1CCC(CCCCc2ccc3N(Cc4cc(C)on4)C(=O)COc3c2)CC1
OpenEye OEToolkits 1.7.6Cc1cc(no1)CN2c3ccc(cc3OCC2=O)CCCCC4CCN(CC4)C

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InChI

InChI 1.03InChI=1S/C23H31N3O3/c1-17-13-20(24-29-17)15-26-21-8-7-19(14-22(21)28-16-23(26)27)6-4-3-5-18-9-11-25(2)12-10-18/h7-8,13-14,18H,3-6,9-12,15-16H2,1-2H3

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InChIKey

InChI 1.03GCGQNNSUCNJBSC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits 1.7.64-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[4-(1-methylpiperidin-4-yl)butyl]-1,4-benzoxazin-3-one

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PDB entries

Showing all 1 items

PDB-5age:
CRYSTAL STRUCTURE OF LEISHMANIA MAJOR N-MYRISTOYLTRANSFERASE (NMT) WITH BOUND MYRISTOYL-COA AND A BENZOMORPHOLINONE LIGAND

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