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- ChemComp-TQD: (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7... -

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Basic information

EntryDatabase: PDB chemical components / ID: TQD
NameName: (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

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Chemical information

Composition
Formula: C19H29N5O3 / Number of atoms: 56 / Formula weight: 375.465 / Formal charge: 0
Others

1s3u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TQD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1S3U
History
Create componentJan 19, 2004
Modify descriptorJun 4, 2011
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

CACTVS 3.352COc1cc(cc(OC)c1OC)N(C)C[CH]2CCC3=C(C2)C(=N[CH](N)N3)N
OpenEye OEToolkits 1.6.1CN(CC1CCC2=C(C1)C(=NC(N2)N)N)c3cc(c(c(c3)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.352COc1cc(cc(OC)c1OC)N(C)C[C@H]2CCC3=C(C2)C(=N[C@H](N)N3)N
OpenEye OEToolkits 1.6.1CN(CC1CCC2=C(C1)C(=N[C@@H](N2)N)N)c3cc(c(c(c3)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C19H29N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)18(20)23-19(21)22-14/h8-9,11,19,22H,5-7,10,21H2,1-4H3,(H2,20,23)/t11-,19+/m0/s1

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InChIKey

InChI 1.03JJWPLCQODKLEHY-JEOXALJRSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.1(2R)-6-[[methyl-(3,4,5-trimethoxyphenyl)amino]methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine

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PDB entries

Showing all 2 items

PDB-1s3u:
Structure Determination of Tetrahydroquinazoline Antifolates in Complex with Human and Pneumocystis carinii Dihydrofolate Reductase: Correlations of Enzyme Selectivity and Stereochemistry

PDB-1s3v:
Structure Determination of Tetrahydroquinazoline Antifolates in Complex with Human and Pneumocystis carinii Dihydrofolate Reductase: Correlations of Enzyme Selectivity and Stereochemistry

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