UNQ

5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-benzofuran-2-carboxylic acid

Created:	2011-03-08
Last modified:	2011-06-04

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1 entries where UNQ 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	17

2D diagram of UNQ

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Chemical Component Summary
Name	5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-benzofuran-2-carboxylic acid
Systematic Name (OpenEye OEToolkits)	5-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]-1-benzofuran-2-carboxylic acid
Formula	C₁₉ H₂₀ N₄ O₃
Molecular Weight	352.387
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c2oc1ccc(cc1c2)c4nc(NC3CCC(N)CC3)cnc4
SMILES	CACTVS	3.370	N[CH]1CC[CH](CC1)Nc2cncc(n2)c3ccc4oc(cc4c3)C(O)=O
SMILES	OpenEye OEToolkits	1.7.0	c1cc2c(cc1c3cncc(n3)NC4CCC(CC4)N)cc(o2)C(=O)O
Canonical SMILES	CACTVS	3.370	N[C@H]1CC[C@@H](CC1)Nc2cncc(n2)c3ccc4oc(cc4c3)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc2c(cc1c3cncc(n3)NC4CCC(CC4)N)cc(o2)C(=O)O
InChI	InChI	1.03	InChI=1S/C19H20N4O3/c20-13-2-4-14(5-3-13)22-18-10-21-9-15(23-18)11-1-6-16-12(7-11)8-17(26-16)19(24)25/h1,6-10,13-14H,2-5,20H2,(H,22,23)(H,24,25)/t13-,14-
InChIKey	InChI	1.03	SEAHTYRLTWEUCM-HDJSIYSDSA-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.