3BG

1-(4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(4,5-dimethoxy-2-methylphenoxy)pyrimidin-2-yl}piperazin-1-yl)ethanone

Created:	2014-07-17
Last modified:	2015-07-29

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1 entries where 3BG is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	69
Chiral Atom Count	0
Bond Count	73
Aromatic Bond Count	22

2D diagram of 3BG

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Chemical Component Summary
Name	1-(4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(4,5-dimethoxy-2-methylphenoxy)pyrimidin-2-yl}piperazin-1-yl)ethanone
Systematic Name (OpenEye OEToolkits)	1-[4-[4-(1H-benzimidazol-2-ylmethylamino)-6-(4,5-dimethoxy-2-methyl-phenoxy)pyrimidin-2-yl]piperazin-1-yl]ethanone
Formula	C₂₇ H₃₁ N₇ O₄
Molecular Weight	517.58
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N5CCN(c4nc(NCc2nc1ccccc1n2)cc(Oc3cc(OC)c(OC)cc3C)n4)CC5)C
SMILES	CACTVS	3.385	COc1cc(C)c(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCN(CC5)C(C)=O)cc1OC
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(c(cc1Oc2cc(nc(n2)N3CCN(CC3)C(=O)C)NCc4[nH]c5ccccc5n4)OC)OC
Canonical SMILES	CACTVS	3.385	COc1cc(C)c(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCN(CC5)C(C)=O)cc1OC
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(c(cc1Oc2cc(nc(n2)N3CCN(CC3)C(=O)C)NCc4[nH]c5ccccc5n4)OC)OC
InChI	InChI	1.03	InChI=1S/C27H31N7O4/c1-17-13-22(36-3)23(37-4)14-21(17)38-26-15-24(28-16-25-29-19-7-5-6-8-20(19)30-25)31-27(32-26)34-11-9-33(10-12-34)18(2)35/h5-8,13-15H,9-12,16H2,1-4H3,(H,29,30)(H,28,31,32)
InChIKey	InChI	1.03	QDJWEGQUTGIBNS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	91824251

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.