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Summary Geometry Related PDB entries

A6S

Summary

Name:	1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine
Formula:	C28 H30 F N3 O
Formal charge:	0
Formula weight:	443.556 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine
OpenEye OEToolkits	2.0.6	~{N}-(cyclohexylmethyl)-1-[6-fluoranyl-1-[2-(3-methoxyphenyl)pyridin-4-yl]indol-3-yl]methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(F)cc4c1c(cn4c3ccnc(c2cccc(OC)c2)c3)CNCC5CCCCC5
InChI	InChI	1.03	InChI=1S/C28H30FN3O/c1-33-25-9-5-8-21(14-25)27-16-24(12-13-31-27)32-19-22(26-11-10-23(29)15-28(26)32)18-30-17-20-6-3-2-4-7-20/h5,8-16,19-20,30H,2-4,6-7,17-18H2,1H3
InChIKey	InChI	1.03	MDKNOMUATKMYAA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(c1)c2cc(ccn2)n3cc(CNCC4CCCCC4)c5ccc(F)cc35
SMILES	CACTVS	3.385	COc1cccc(c1)c2cc(ccn2)n3cc(CNCC4CCCCC4)c5ccc(F)cc35
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cccc(c1)c2cc(ccn2)n3cc(c4c3cc(cc4)F)CNCC5CCCCC5
SMILES	OpenEye OEToolkits	2.0.6	COc1cccc(c1)c2cc(ccn2)n3cc(c4c3cc(cc4)F)CNCC5CCCCC5

246704

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