IP6

N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE

Created:	2007-01-12
Last modified:	2011-06-04

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1 entries where IP6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	23

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Chemical Component Summary
Name	N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE
Systematic Name (OpenEye OEToolkits)	N'-[[3-(1H-indol-6-yl)phenyl]methyl]pyridine-2,3-diamine
Formula	C₂₀ H₁₈ N₄
Molecular Weight	314.384
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1cccc(c1N)NCc4cccc(c2ccc3c(c2)ncc3)c4
SMILES	CACTVS	3.341	Nc1ncccc1NCc2cccc(c2)c3ccc4cc[nH]c4c3
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)c2ccc3cc[nH]c3c2)CNc4cccnc4N
Canonical SMILES	CACTVS	3.341	Nc1ncccc1NCc2cccc(c2)c3ccc4cc[nH]c4c3
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)c2ccc3cc[nH]c3c2)CNc4cccnc4N
InChI	InChI	1.03	InChI=1S/C20H18N4/c21-20-18(5-2-9-23-20)24-13-14-3-1-4-16(11-14)17-7-6-15-8-10-22-19(15)12-17/h1-12,22,24H,13H2,(H2,21,23)
InChIKey	InChI	1.03	LPQUIIHPUGDHJK-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07993
Name	N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE
Groups	experimental
Synonyms	N~3~-[3-(1H-INDOL-6-YL)BENZYL]PYRIDINE-2,3-DIAMINE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Beta-secretase 1	MAQALPWLLLWMGAGVLPAHGTQHGIRLPLRSGLGGAPLGLRLPRETDEE...	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