AWR

4-(7-METHOXY-1-(TRIFLUOROMETHYL)-9H-PYRIDO[3,4-B]INDOL-9-yl)butan-1-amine

Created:	2015-02-15
Last modified:	2015-02-25

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1 entries where AWR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	15

2D diagram of AWR

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Chemical Component Summary
Name	4-(7-METHOXY-1-(TRIFLUOROMETHYL)-9H-PYRIDO[3,4-B]INDOL-9-yl)butan-1-amine
Systematic Name (OpenEye OEToolkits)	4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine
Formula	C₁₇ H₁₈ F₃ N₃ O
Molecular Weight	337.34
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c3nccc2c1c(cc(OC)cc1)n(c23)CCCCN
SMILES	CACTVS	3.385	COc1ccc2c(c1)n(CCCCN)c3c2ccnc3C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc2c3ccnc(c3n(c2c1)CCCCN)C(F)(F)F
Canonical SMILES	CACTVS	3.385	COc1ccc2c(c1)n(CCCCN)c3c2ccnc3C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.7.6	COc1ccc2c3ccnc(c3n(c2c1)CCCCN)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C17H18F3N3O/c1-24-11-4-5-12-13-6-8-22-16(17(18,19)20)15(13)23(14(12)10-11)9-3-2-7-21/h4-6,8,10H,2-3,7,9,21H2,1H3
InChIKey	InChI	1.03	JVBWXORXTBDUMH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	54613080
ChEMBL	CHEMBL2012574

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.