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- ChemComp-WS7: (9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: WS7
NameName: (9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4(3H)-one

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Chemical information

Composition
Formula: C11H15N5O / Number of atoms: 32 / Formula weight: 233.27 / Formal charge: 0
Others

4cum

Type: non-polymer / PDB classification: HETAIN / Three letter code: WS7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CUM
History
Create componentMar 20, 2014
Initial releaseMay 28, 2014
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 12.01O=C2C=3N=C1CCCCC1(NC=3N=C(N)N2)C
CACTVS 3.385C[C]12CCCCC1=NC3=C(N2)N=C(N)NC3=O
OpenEye OEToolkits 1.7.6CC12CCCCC1=NC3=C(N2)N=C(NC3=O)N

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SMILES CANONICAL

CACTVS 3.385C[C@]12CCCCC1=NC3=C(N2)N=C(N)NC3=O
OpenEye OEToolkits 1.7.6CC12CCCCC1=NC3=C(N2)N=C(NC3=O)N

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InChI

InChI 1.03InChI=1S/C11H15N5O/c1-11-5-3-2-4-6(11)13-7-8(16-11)14-10(12)15-9(7)17/h2-5H2,1H3,(H4,12,14,15,16,17)/t11-/m0/s1

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InChIKey

InChI 1.03XYPFLEQXXSUWGL-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4(3H)-one
OpenEye OEToolkits 1.7.62-azanyl-9a-methyl-3,6,7,8,9,10-hexahydrobenzo[g]pteridin-4-one

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PDB entries

Showing all 1 items

PDB-4cum:
Structure of bovine endothelial nitric oxide synthase heme domain in complex with (9aS)-2-amino-9a-methyl-6,7,8,9,9a,10-hexahydrobenzo[g]pteridin-4(3H)-one

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