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- ChemComp-1AZ: 1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1AZ
NameName: 1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione

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Chemical information

Composition
Formula: C18H19Cl2N5O3 / Number of atoms: 47 / Formula weight: 424.281 / Formal charge: 0
Others

2wgs

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1AZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2WGS
History
Create componentApr 27, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / 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

ACDLabs 10.04Clc1ccc(cc1Cl)CN4C(=O)c3c(nc(N2CCOCC2)n3C)N(C4=O)C
CACTVS 3.352CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c(nc13)N4CCOCC4
OpenEye OEToolkits 1.6.1Cn1c2c(nc1N3CCOCC3)N(C(=O)N(C2=O)Cc4ccc(c(c4)Cl)Cl)C

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SMILES CANONICAL

CACTVS 3.352CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c(nc13)N4CCOCC4
OpenEye OEToolkits 1.6.1Cn1c2c(nc1N3CCOCC3)N(C(=O)N(C2=O)Cc4ccc(c(c4)Cl)Cl)C

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InChI

InChI 1.03InChI=1S/C18H19Cl2N5O3/c1-22-14-15(21-17(22)24-5-7-28-8-6-24)23(2)18(27)25(16(14)26)10-11-3-4-12(19)13(20)9-11/h3-4,9H,5-8,10H2,1-2H3

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InChIKey

InChI 1.03BFRVAZYYGGLHQS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits 1.6.11-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-morpholin-4-yl-purine-2,6-dione

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PDB entries

Showing all 2 items

PDB-2wgs:
Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with a purine analogue inhibitor.

PDB-2whi:
Crystal structure of Mycobacterium Tuberculosis Glutamine Synthetase in complex with a purine analogue inhibitor and L-methionine-S- sulfoximine phosphate.

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