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- ChemComp-BDV: 1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoi... -

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Basic information

EntryDatabase: PDB chemical components / ID: BDV
NameName: 1-butyl-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea

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Chemical information

Composition
Formula: C21H33N5O2 / Number of atoms: 61 / Formula weight: 387.519 / Formal charge: 0
Others

3l5d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BDV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L5D
History
Create componentJan 11, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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

CACTVS 3.352CCCCNC(=O)NCc1ccc(CN2C(=N)N[C](C)(CC(C)C)C2=O)cc1
OpenEye OEToolkits 1.7.0CCCCNC(=O)NCc1ccc(cc1)CN2C(=O)C(NC2=N)(C)CC(C)C

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SMILES CANONICAL

CACTVS 3.352CCCCNC(=O)NCc1ccc(CN2C(=N)N[C@](C)(CC(C)C)C2=O)cc1
OpenEye OEToolkits 1.7.0[H]/N=C\1/N[C@](C(=O)N1Cc2ccc(cc2)CNC(=O)NCCCC)(C)CC(C)C

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InChI

InChI 1.03InChI=1S/C21H33N5O2/c1-5-6-11-23-20(28)24-13-16-7-9-17(10-8-16)14-26-18(27)21(4,12-15(2)3)25-19(26)22/h7-10,15H,5-6,11-14H2,1-4H3,(H2,22,25)(H2,23,24,28)/t21-/m1/s1

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InChIKey

InChI 1.03VPGRKPRUHRVZER-OAQYLSRUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.11-butyl-3-[[4-[[(4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxo-imidazolidin-1-yl]methyl]phenyl]methyl]urea

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PDB entries

Showing all 1 items

PDB-3l5d:
Structure of BACE Bound to SCH723873

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