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- ChemComp-WS6: (9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: WS6
NameName: (9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3H,7H)-dione

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Chemical information

Composition
Formula: C11H13N5O2 / Number of atoms: 31 / Formula weight: 247.253 / Formal charge: 0
Others

4cun

Type: non-polymer / PDB classification: HETAIN / Three letter code: WS6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CUN
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=C1C(=O)CCCC1(NC=3N=C(N)N2)C
CACTVS 3.385C[C]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O
OpenEye OEToolkits 1.7.6CC12CCCC(=O)C1=NC3=C(N2)N=C(NC3=O)N

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SMILES CANONICAL

CACTVS 3.385C[C@]12CCCC(=O)C1=NC3=C(N2)N=C(N)NC3=O
OpenEye OEToolkits 1.7.6CC12CCCC(=O)C1=NC3=C(N2)N=C(NC3=O)N

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InChI

InChI 1.03InChI=1S/C11H13N5O2/c1-11-4-2-3-5(17)7(11)13-6-8(16-11)14-10(12)15-9(6)18/h2-4H2,1H3,(H4,12,14,15,16,18)/t11-/m0/s1

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InChIKey

InChI 1.03FFUUFCSJQNSUEJ-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(9aS)-2-amino-9a-methyl-8,9,9a,10-tetrahydrobenzo[g]pteridine-4,6(3H,7H)-dione
OpenEye OEToolkits 1.7.62-azanyl-9a-methyl-7,8,9,10-tetrahydro-3H-benzo[g]pteridine-4,6-dione

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PDB entries

Showing all 1 items

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

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