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- ChemComp-AOB: (E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: AOB
NameName: (E)-2-amino-4-oxo-6-styryl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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Chemical information

Composition
Formula: C15H11N5O / Number of atoms: 32 / Formula weight: 277.281 / Formal charge: 0
Others

4cm6

Type: non-polymer / PDB classification: HETAIN / Three letter code: AOB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CM6
History
Create componentJan 15, 2014
Modify descriptorSep 5, 2014
Initial releaseJan 21, 2015
External linksUniChem / ChemSpider / ChEMBL / 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 12.01N#Cc1c(nc2N=C(N)NC(=O)c12)\C=C\c3ccccc3
CACTVS 3.385NC1=Nc2[nH]c(C=Cc3ccccc3)c(C#N)c2C(=O)N1
OpenEye OEToolkits 1.9.2c1ccc(cc1)C=Cc2c(c3c([nH]2)N=C(NC3=O)N)C#N

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SMILES CANONICAL

CACTVS 3.385NC1=Nc2[nH]c(\C=C\c3ccccc3)c(C#N)c2C(=O)N1
OpenEye OEToolkits 1.9.2c1ccc(cc1)/C=C/c2c(c3c([nH]2)N=C(NC3=O)N)C#N

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InChI

InChI 1.03InChI=1S/C15H11N5O/c16-8-10-11(7-6-9-4-2-1-3-5-9)18-13-12(10)14(21)20-15(17)19-13/h1-7H,(H4,17,18,19,20,21)/b7-6+

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InChIKey

InChI 1.03WPTUPLITBGLORN-VOTSOKGWSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-amino-4-oxo-6-[(E)-2-phenylethenyl]-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
OpenEye OEToolkits 1.9.22-azanyl-4-oxidanylidene-6-[(E)-2-phenylethenyl]-3,7-dihydropyrrolo[2,3-d]pyrimidine-5-carbonitrile

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PDB entries

Showing all 1 items

PDB-4cm6:
Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor

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