M6K

(4-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid

Created:	2022-03-14
Last modified:	2022-08-17

Find Related PDB Entry
1 entries where M6K is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	6

2D diagram of M6K

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(4-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid
Systematic Name (OpenEye OEToolkits)	2-[4-[[(5~{S})-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]ethanoic acid
Formula	C₁₇ H₂₃ N₅ O₃
Molecular Weight	345.396
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N
SMILES	CACTVS	3.385	NC(=N)c1ccc(cc1)C2=NO[CH](CN3CCN(CC3)CC(O)=O)C2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2=NOC(C2)CN3CCN(CC3)CC(=O)O)C(=N)N
Canonical SMILES	CACTVS	3.385	NC(=N)c1ccc(cc1)C2=NO[C@H](CN3CCN(CC3)CC(O)=O)C2
Canonical SMILES	OpenEye OEToolkits	2.0.7	[H]/N=C(\c1ccc(cc1)C2=NO[C@@H](C2)CN3CCN(CC3)CC(=O)O)/N
InChI	InChI	1.03	InChI=1S/C17H23N5O3/c18-17(19)13-3-1-12(2-4-13)15-9-14(25-20-15)10-21-5-7-22(8-6-21)11-16(23)24/h1-4,14H,5-11H2,(H3,18,19)(H,23,24)/t14-/m0/s1
InChIKey	InChI	1.03	PVEFTZIPFNAHCU-AWEZNQCLSA-N

Related Resource References

Resource Name	Reference
PubChem	164885961

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.