2OQ

1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol

Created:	2013-12-17
Last modified:	2014-02-12

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1 entries where 2OQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	16

2D diagram of 2OQ

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Chemical Component Summary
Name	1-{[1-(4-amino-1,3,5-triazin-2-yl)-2-methyl-1H-benzimidazol-6-yl]ethynyl}cyclohexanol
Systematic Name (OpenEye OEToolkits)	1-[2-[3-(4-azanyl-1,3,5-triazin-2-yl)-2-methyl-benzimidazol-5-yl]ethynyl]cyclohexan-1-ol
Formula	C₁₉ H₂₀ N₆ O
Molecular Weight	348.402
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c2ccc(C#CC1(O)CCCCC1)cc2n(c3C)c4ncnc(n4)N
SMILES	CACTVS	3.385	Cc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC4(O)CCCCC4
SMILES	OpenEye OEToolkits	1.7.6	Cc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC4(CCCCC4)O
Canonical SMILES	CACTVS	3.385	Cc1nc2ccc(cc2n1c3ncnc(N)n3)C#CC4(O)CCCCC4
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1nc2ccc(cc2n1c3ncnc(n3)N)C#CC4(CCCCC4)O
InChI	InChI	1.03	InChI=1S/C19H20N6O/c1-13-23-15-6-5-14(7-10-19(26)8-3-2-4-9-19)11-16(15)25(13)18-22-12-21-17(20)24-18/h5-6,11-12,26H,2-4,8-9H2,1H3,(H2,20,21,22,24)
InChIKey	InChI	1.03	RSIUBEYNBJJYTG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	60163745
ChEMBL	CHEMBL3128050

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