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- ChemComp-3WE: (2E,3aR,14aS)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4H,8H-imida... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3WE
NameName: (2E,3aR,14aS)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4H,8H-imidazo[4',5':5,6]pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-8-one

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Chemical information

Composition
Formula: C15H14BrN5O / Number of atoms: 36 / Formula weight: 360.209 / Formal charge: 0
Others

4rur

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3WE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RUR
History
Create componentNov 25, 2014
Initial releaseDec 10, 2014
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

ACDLabs 12.01Brc2c1ccccc1n3c2C(=O)N5C4(NC(=[N@H])NC34)CCC5
CACTVS 3.385Brc1c2ccccc2n3[CH]4NC(=N)N[C]45CCCN5C(=O)c13
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c3n2C4C5(CCCN5C3=O)NC(=N)N4)Br

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SMILES CANONICAL

CACTVS 3.385Brc1c2ccccc2n3[C@@H]4NC(=N)N[C@@]45CCCN5C(=O)c13
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@@H]2[C@@]3(N1)CCCN3C(=O)c4n2c5ccccc5c4Br

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InChI

InChI 1.03InChI=1S/C15H14BrN5O/c16-10-8-4-1-2-5-9(8)21-11(10)12(22)20-7-3-6-15(20)13(21)18-14(17)19-15/h1-2,4-5,13H,3,6-7H2,(H3,17,18,19)/t13-,15+/m0/s1

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InChIKey

InChI 1.03STFYSQROIBDKFP-DZGCQCFKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,3aR,14aS)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4H,8H-imidazo[4',5':5,6]pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-8-one

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PDB entries

Showing all 1 items

PDB-4rur:
Yeast 20S proteasome in complex with the alkaloid indolo-phakellin (4)

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