HW0

6-{[(3R,4R)-4-{[5-(6-aminopyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

Created:	2011-11-23
Last modified:	2011-11-23

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2 entries where HW0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	2
Bond Count	60
Aromatic Bond Count	12

2D diagram of HW0

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Chemical Component Summary
Name	6-{[(3R,4R)-4-{[5-(6-aminopyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Systematic Name (OpenEye OEToolkits)	6-[[(3R,4R)-4-[5-(6-azanylpyridin-2-yl)pentoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine
Formula	C₂₁ H₃₁ N₅ O
Molecular Weight	369.504
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(CCCCCc1nc(N)ccc1)C2C(CNC2)Cc3nc(N)cc(c3)C
SMILES	CACTVS	3.370	Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3cccc(N)n3)c1
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)CC2CNCC2OCCCCCc3cccc(n3)N
Canonical SMILES	CACTVS	3.370	Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc3cccc(N)n3)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCCc3cccc(n3)N
InChI	InChI	1.03	InChI=1S/C21H31N5O/c1-15-10-18(26-21(23)11-15)12-16-13-24-14-19(16)27-9-4-2-3-6-17-7-5-8-20(22)25-17/h5,7-8,10-11,16,19,24H,2-4,6,9,12-14H2,1H3,(H2,22,25)(H2,23,26)/t16-,19+/m1/s1
InChIKey	InChI	1.03	ISEYRPTZYRJQPZ-APWZRJJASA-N

Related Resource References

Resource Name	Reference
PubChem	57345911

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.