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- ChemComp-9X4: (5s,7s)-N~3~-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol-2-yl)but-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9X4
NameName: (5s,7s)-N~3~-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol-2-yl)but-1-yn-1-yl]-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide

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Chemical information

Composition
Formula: C25H25N5O3 / Number of atoms: 58 / Formula weight: 443.498 / Formal charge: 0
Others

5w5q

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9X4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5W5Q
History
Create componentJun 21, 2017
Initial releaseJun 20, 2018
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 12.01c5c2c(c1nc(C(=O)N)c(n1C3CC2C3)C(NC)=O)cc(C#CC(c4oc(cn4)C)(C)C)c5
CACTVS 3.385CNC(=O)c1n2C3CC(C3)c4ccc(cc4c2nc1C(N)=O)C#CC(C)(C)c5oc(C)cn5
OpenEye OEToolkits 2.0.6Cc1cnc(o1)C(C)(C)C#Cc2ccc3c(c2)-c4nc(c(n4C5CC3C5)C(=O)NC)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1n2C3CC(C3)c4ccc(cc4c2nc1C(N)=O)C#CC(C)(C)c5oc(C)cn5
OpenEye OEToolkits 2.0.6Cc1cnc(o1)C(C)(C)C#Cc2ccc3c(c2)-c4nc(c(n4C5CC3C5)C(=O)NC)C(=O)N

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InChI

InChI 1.03InChI=1S/C25H25N5O3/c1-13-12-28-24(33-13)25(2,3)8-7-14-5-6-17-15-10-16(11-15)30-20(23(32)27-4)19(21(26)31)29-22(30)18(17)9-14/h5-6,9,12,15-16H,10-11H2,1-4H3,(H2,26,31)(H,27,32)/t15-,16+

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InChIKey

InChI 1.03BVQAJAHFWBYNPF-IYBDPMFKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5s,7s)-N~3~-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol-2-yl)but-1-yn-1-yl]-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide
OpenEye OEToolkits 2.0.6~{N}3-methyl-10-[3-methyl-3-(5-methyl-1,3-oxazol-2-yl)but-1-ynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2,3-dicarboxamide

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PDB entries

Showing all 1 items

PDB-5w5q:
MAP4K4 in complex with inhibitor compound 12 (N3-methyl-10-(3-methyl-3-(5-methyloxazol-2-yl)but-1-yn-1-yl)-6,7-dihydro-5H-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2,3-dicarboxamide)

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