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- ChemComp-TQT: 6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-2,4-DIAMINE -

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Basic information

EntryDatabase: PDB chemical components / ID: TQT
NameName: 6-(octahydro-1H-indol-1-ylmethyl)decahydroquinazoline-2,4-diamine

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Chemical information

Composition
Formula: C17H33N5 / Number of atoms: 55 / Formula weight: 307.477 / Formal charge: 0
Others

1s3w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TQT / Model coordinates PDB-ID: 1S3W
History
Create componentJan 20, 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

ACDLabs 10.04NC2NC1CCC(CC1C(N)N2)CN4C3CCCCC3CC4
CACTVS 3.341N[CH]1N[CH](N)[CH]2C[CH](CC[CH]2N1)CN3CC[CH]4CCCC[CH]34
OpenEye OEToolkits 1.5.0C1CCC2C(C1)CCN2CC3CCC4C(C3)C(NC(N4)N)N

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SMILES CANONICAL

CACTVS 3.341N[C@H]1N[C@@H](N)[C@@H]2C[C@H](CC[C@@H]2N1)CN3CC[C@H]4CCCC[C@H]34
OpenEye OEToolkits 1.5.0C1CCC2C(C1)CCN2C[C@H]3CCC4C(C3)C(NC(N4)N)N

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InChI

InChI 1.03InChI=1S/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2/t11-,12+,13+,14-,15-,16+,17+/m0/s1

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InChIKey

InChI 1.03HDQIGGQUKAQTGU-SZTTVXCBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,4R,4aR,6S,8aS)-6-[(3aR,7aS)-octahydro-1H-indol-1-ylmethyl]decahydroquinazoline-2,4-diamine
OpenEye OEToolkits 1.5.0(6S)-6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline-2,4-diamine

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PDB entries

Showing all 2 items

PDB-1s3w:
Structure Determination of Tetrahydroquinazoline Antifoaltes in Complex with Human and Pneumocystis carinii Dihydrofolate Reductase: Correlations of Enzyme Selectivity and Stereochemistry

PDB-1s3y:
Structure Determination of Tetrahydroquinazoline Antifolates in Complex with Human and Pneumocystis carinii Dihydrofolate Reductase: Correlations of Enzyme Selectivity and Stereochemistry

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