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- ChemComp-I24: 2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-puri... -

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Basic information

EntryDatabase: PDB chemical components / ID: I24
NameName: 2-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine

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Chemical information

Composition
Formula: C22H28F2N6O2 / Number of atoms: 60 / Formula weight: 446.494 / Formal charge: 0
Others

2vvt

Type: non-polymer / Three letter code: I24 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VVT
History
Create componentJun 11, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04Fc1cccc(F)c1Cn4cnc3c4nc(OCCCC)nc3NCCN2CCOCC2
CACTVS 3.341CCCCOc1nc(NCCN2CCOCC2)c3ncn(Cc4c(F)cccc4F)c3n1
OpenEye OEToolkits 1.5.0CCCCOc1nc(c2c(n1)n(cn2)Cc3c(cccc3F)F)NCCN4CCOCC4

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SMILES CANONICAL

CACTVS 3.341CCCCOc1nc(NCCN2CCOCC2)c3ncn(Cc4c(F)cccc4F)c3n1
OpenEye OEToolkits 1.5.0CCCCOc1nc(c2c(n1)n(cn2)Cc3c(cccc3F)F)NCCN4CCOCC4

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InChI

InChI 1.03InChI=1S/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28)

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InChIKey

InChI 1.03UGZWPZWADDDTRN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-butoxy-9-(2,6-difluorobenzyl)-N-(2-morpholin-4-ylethyl)-9H-purin-6-amine
OpenEye OEToolkits 1.5.02-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine

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PDB entries

Showing all 1 items

PDB-2vvt:
Glutamate Racemase (MurI) from E. faecalis in complex with a 9-Benzyl Purine inhibitor

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