TZ4

3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM

Created:	2003-09-18
Last modified:	2011-06-04

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6 entries where TZ4 is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	95
Chiral Atom Count	0
Bond Count	102
Aromatic Bond Count	39

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Chemical Component Summary
Name	3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM
Systematic Name (OpenEye OEToolkits)	6-phenyl-5-[6-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine
Formula	C₄₂ H₄₅ N₈
Molecular Weight	661.86
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c1c(cccc1)c(c3c2CCCC3)NCCn4nnc(c4)CCCCCC[n+]8c5cc(N)ccc5c6ccc(N)cc6c8c7ccccc7
SMILES	CACTVS	3.341	Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cn(CCNc5c6CCCCc6nc7ccccc57)nn4)c(c8ccccc8)c2c1
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCCCc5cn(nn5)CCNc6c7ccccc7nc8c6CCCC8)N)N
Canonical SMILES	CACTVS	3.341	Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cn(CCNc5c6CCCCc6nc7ccccc57)nn4)c(c8ccccc8)c2c1
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCCCc5cn(nn5)CCNc6c7ccccc7nc8c6CCCC8)N)N
InChI	InChI	1.03	InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,46)/p+1
InChIKey	InChI	1.03	NAARZDJZGYBXKL-UHFFFAOYSA-O

Drug Info: DrugBank

DrugBank ID	DB02226
Name	3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium
Groups	experimental
Synonyms	3,8-Diamino-6-Phenyl-5-[6-[1-[2-[(1,2,3,4-Tetrahydro-9-Acridinyl)Amino]Ethyl]-1h-1,2,3-Triazol-4-Yl]Hexyl]-Phenanthridinium

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Acetylcholinesterase	MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRG...	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