TQT

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

Created:	2004-01-20
Last modified:	2011-06-04

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2 entries where TQT is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	7
Bond Count	58
Aromatic Bond Count	0

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Chemical Component Summary
Name	6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-2,4-DIAMINE
Systematic Name (OpenEye OEToolkits)	(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
Formula	C₁₇ H₃₃ N₅
Molecular Weight	307.477
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	NC2NC1CCC(CC1C(N)N2)CN4C3CCCCC3CC4
SMILES	CACTVS	3.341	N[CH]1N[CH](N)[CH]2C[CH](CC[CH]2N1)CN3CC[CH]4CCCC[CH]34
SMILES	OpenEye OEToolkits	1.5.0	C1CCC2C(C1)CCN2CC3CCC4C(C3)C(NC(N4)N)N
Canonical SMILES	CACTVS	3.341	N[C@H]1N[C@@H](N)[C@@H]2C[C@H](CC[C@@H]2N1)CN3CC[C@H]4CCCC[C@H]34
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1CCC2C(C1)CCN2C[C@H]3CCC4C(C3)C(NC(N4)N)N
InChI	InChI	1.03	InChI=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
InChIKey	InChI	1.03	HDQIGGQUKAQTGU-SZTTVXCBSA-N

Drug Info: DrugBank

DrugBank ID	DB02559
Name	6-(Octahydro-1h-Indol-1-Ylmethyl)Decahydroquinazoline-2,4-Diamine
Groups	experimental
Synonyms	6-(Octahydro-1h-Indol-1-Ylmethyl)Decahydroquinazoline-2,4-Diamine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Dihydrofolate reductase	MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNL...	unknown
Dihydrofolate reductase	MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFE...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682