4AQ

2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine

Created:	2015-02-20
Last modified:	2016-03-02

Find Related PDB Entry
4 entries where 4AQ is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	15

2D diagram of 4AQ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine
Systematic Name (OpenEye OEToolkits)	2-(1H-indol-3-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
Formula	C₁₆ H₁₉ N₃
Molecular Weight	253.342
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(CCc2c1ccccc1nc2)Cc3cccn3C
SMILES	CACTVS	3.385	Cn1cccc1CNCCc2c[nH]c3ccccc23
SMILES	OpenEye OEToolkits	1.9.2	Cn1cccc1CNCCc2c[nH]c3c2cccc3
Canonical SMILES	CACTVS	3.385	Cn1cccc1CNCCc2c[nH]c3ccccc23
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cn1cccc1CNCCc2c[nH]c3c2cccc3
InChI	InChI	1.03	InChI=1S/C16H19N3/c1-19-10-4-5-14(19)12-17-9-8-13-11-18-16-7-3-2-6-15(13)16/h2-7,10-11,17-18H,8-9,12H2,1H3
InChIKey	InChI	1.03	JMDFJNUSALBEDM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	4215041

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.