3BQ

1-{2-[1-(aminomethyl)cyclohexyl]ethyl}-3-isoquinolin-6-ylurea

Created:	2014-07-22
Last modified:	2014-09-17

Find Related PDB Entry
1 entries where 3BQ 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	50
Chiral Atom Count	0
Bond Count	52
Aromatic Bond Count	11

2D diagram of 3BQ

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-{2-[1-(aminomethyl)cyclohexyl]ethyl}-3-isoquinolin-6-ylurea
Systematic Name (OpenEye OEToolkits)	1-[2-[1-(aminomethyl)cyclohexyl]ethyl]-3-isoquinolin-6-yl-urea
Formula	C₁₉ H₂₆ N₄ O
Molecular Weight	326.436
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCCC1(CN)CCCCC1)Nc2ccc3c(c2)ccnc3
SMILES	CACTVS	3.385	NCC1(CCCCC1)CCNC(=O)Nc2ccc3cnccc3c2
SMILES	OpenEye OEToolkits	1.7.6	c1cc2cnccc2cc1NC(=O)NCCC3(CCCCC3)CN
Canonical SMILES	CACTVS	3.385	NCC1(CCCCC1)CCNC(=O)Nc2ccc3cnccc3c2
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc2cnccc2cc1NC(=O)NCCC3(CCCCC3)CN
InChI	InChI	1.03	InChI=1S/C19H26N4O/c20-14-19(7-2-1-3-8-19)9-11-22-18(24)23-17-5-4-16-13-21-10-6-15(16)12-17/h4-6,10,12-13H,1-3,7-9,11,14,20H2,(H2,22,23,24)
InChIKey	InChI	1.03	NYAKHMNXWJGORW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4101037
PubChem	77620540
ChEMBL	CHEMBL4101037

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.