6IO

~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine

Created:	2021-08-02
Last modified:	2021-11-17

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1 entries where 6IO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	12

2D diagram of 6IO

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Chemical Component Summary
Name	~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
Systematic Name (OpenEye OEToolkits)	~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
Formula	C₁₆ H₁₆ F₆ N₆
Molecular Weight	406.329
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	FC(F)(F)c1nccc(N[CH]2CC[CH](CC2)Nc3ccnc(n3)C(F)(F)F)n1
SMILES	OpenEye OEToolkits	2.0.7	c1cnc(nc1NC2CCC(CC2)Nc3ccnc(n3)C(F)(F)F)C(F)(F)F
Canonical SMILES	CACTVS	3.385	FC(F)(F)c1nccc(N[C@@H]2CC[C@@H](CC2)Nc3ccnc(n3)C(F)(F)F)n1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cnc(nc1NC2CCC(CC2)Nc3ccnc(n3)C(F)(F)F)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C16H16F6N6/c17-15(18,19)13-23-7-5-11(27-13)25-9-1-2-10(4-3-9)26-12-6-8-24-14(28-12)16(20,21)22/h5-10H,1-4H2,(H,23,25,27)(H,24,26,28)/t9-,10+
InChIKey	InChI	1.03	AWHJAHLJFNFTGF-AOOOYVTPSA-N

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.