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- ChemComp-251: N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 251
NameName: N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide

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Chemical information

Composition
Formula: C19H18N4O / Number of atoms: 42 / Formula weight: 318.372 / Formal charge: 0
Others

2qu2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 251 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QU2
History
Create componentSep 11, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(NC(=[N@H])N)Cn2c(ccc2c1ccccc1)c3ccccc3
CACTVS 3.341NC(=N)NC(=O)Cn1c(ccc1c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0[H]N=C(N)NC(=O)Cn1c(ccc1c2ccccc2)c3ccccc3

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SMILES CANONICAL

CACTVS 3.341NC(=N)NC(=O)Cn1c(ccc1c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NC(=O)Cn1c(ccc1c2ccccc2)c3ccccc3

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InChI

InChI 1.03InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)

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InChIKey

InChI 1.03WVLDNAVUCUAGDP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-carbamimidoyl-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide
OpenEye OEToolkits 1.5.0N-carbamimidoyl-2-(2,5-diphenylpyrrol-1-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-2qu2:
BACE1 with Compound 1

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