H6M

N-{6-[4-(hydroxyacetyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine

Created:	2018-06-11
Last modified:	2021-03-13

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1 entries where H6M is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	12

2D diagram of H6M

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Chemical Component Summary
Name	N-{6-[4-(hydroxyacetyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine
Synonyms	hydrolysis product of 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
Systematic Name (OpenEye OEToolkits)	3-[[6-[4-(2-oxidanylethanoyl)-1,4-diazepan-1-yl]-2-pyridin-2-yl-pyrimidin-4-yl]amino]propanoic acid
Formula	C₁₉ H₂₄ N₆ O₄
Molecular Weight	400.432
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(O)CCNc2cc(N1CCCN(C(=O)CO)CC1)nc(n2)c3ccccn3
SMILES	CACTVS	3.385	OCC(=O)N1CCCN(CC1)c2cc(NCCC(O)=O)nc(n2)c3ccccn3
SMILES	OpenEye OEToolkits	2.0.6	c1ccnc(c1)c2nc(cc(n2)N3CCCN(CC3)C(=O)CO)NCCC(=O)O
Canonical SMILES	CACTVS	3.385	OCC(=O)N1CCCN(CC1)c2cc(NCCC(O)=O)nc(n2)c3ccccn3
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccnc(c1)c2nc(cc(n2)N3CCCN(CC3)C(=O)CO)NCCC(=O)O
InChI	InChI	1.03	InChI=1S/C19H24N6O4/c26-13-17(27)25-9-3-8-24(10-11-25)16-12-15(21-7-5-18(28)29)22-19(23-16)14-4-1-2-6-20-14/h1-2,4,6,12,26H,3,5,7-11,13H2,(H,28,29)(H,21,22,23)
InChIKey	InChI	1.03	BFXYLSMGFITUJF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	138753233

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