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- ChemComp-6A5: Sa-(+)-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6A5
NameName: Sa-(+)-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl)(morpholino)methanone
Synonyms: 1-[5-(2,4-dichlorophenyl)-7-methyl-2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyrimidin-6-yl]methanamine;

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Chemical information

Composition
Formula: C19H19Cl2N5O2 / Number of atoms: 47 / Formula weight: 420.292 / Formal charge: 0
Others

3nox

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6A5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3NOX
History
Create componentJun 28, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(c2nc3nc(c(c(c1ccc(Cl)cc1Cl)n3c2)CN)C)N4CCOCC4
CACTVS 3.370Cc1nc2nc(cn2c(c1CN)c3ccc(Cl)cc3Cl)C(=O)N4CCOCC4
OpenEye OEToolkits 1.7.0Cc1c(c(n2cc(nc2n1)C(=O)N3CCOCC3)c4ccc(cc4Cl)Cl)CN

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SMILES CANONICAL

CACTVS 3.370Cc1nc2nc(cn2c(c1CN)c3ccc(Cl)cc3Cl)C(=O)N4CCOCC4
OpenEye OEToolkits 1.7.0Cc1c(c(n2cc(nc2n1)C(=O)N3CCOCC3)c4ccc(cc4Cl)Cl)CN

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InChI

InChI 1.03InChI=1S/C19H19Cl2N5O2/c1-11-14(9-22)17(13-3-2-12(20)8-15(13)21)26-10-16(24-19(26)23-11)18(27)25-4-6-28-7-5-25/h2-3,8,10H,4-7,9,22H2,1H3

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InChIKey

InChI 1.03MNRQGIJBOGTUFQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl](morpholin-4-yl)methanone
OpenEye OEToolkits 1.7.0[6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-imidazo[1,2-a]pyrimidin-2-yl]-morpholin-4-yl-methanone

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PDB entries

Showing all 1 items

PDB-3nox:
Crystal structure of human DPP-IV in complex with Sa-(+)-(6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methylimidazo[1,2-a]pyrimidin-2-yl)(morpholino)methanone

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