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- ChemComp-Q22: (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenz... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q22
NameName: (4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol

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Chemical information

Composition
Formula: C21H19N7O / Number of atoms: 48 / Formula weight: 385.422 / Formal charge: 0
Others

3d80

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Q22 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D80
History
Create componentSep 9, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify component atom idJun 6, 2013
External linksUniChem / ChemSpider / DrugBank / 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 12.01Oc1cc2c(cc1)N(C3C=CCC=C3C=C2)Cc4nc5c(nc4)nc(nc5N)N
CACTVS 3.370Nc1nc(N)c2nc(CN3[CH]4C=CCC=C4C=Cc5cc(O)ccc35)cnc2n1
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)C=CC3=CCC=CC3N2Cc4cnc5c(n4)c(nc(n5)N)N

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SMILES CANONICAL

CACTVS 3.370Nc1nc(N)c2nc(CN3[C@H]4C=CCC=C4C=Cc5cc(O)ccc35)cnc2n1
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)C=CC3=CCC=C[C@@H]3N2Cc4cnc5c(n4)c(nc(n5)N)N

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InChI

InChI 1.03InChI=1S/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1

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InChIKey

InChI 1.03PCBWLKUEKANDCL-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol
OpenEye OEToolkits 1.7.6(10aS)-11-[[2,4-bis(azanyl)pteridin-6-yl]methyl]-8,10a-dihydrobenzo[b][1]benzazepin-3-ol

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PDB entries

Showing all 1 items

PDB-3d80:
Structural Analysis of a Holo Enzyme Complex of Mouse Dihydrofolate Reductase with NADPH and a Ternary Complex wtih the Potent and Selective Inhibitor 2,4-Diamino-6-(2'-hydroxydibenz[b,f]azepin-5-yl)methylpteridine

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