YM4

6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE

Created:	2010-02-17
Last modified:	2011-06-04

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1 entries where YM4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	67
Chiral Atom Count	0
Bond Count	72
Aromatic Bond Count	22

2D diagram of YM4

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Chemical Component Summary
Name	6-BROMO-7-{4-[(5-METHYLISOXAZOL-3-YL)METHYL]PIPERAZIN-1-YL}-2-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE
Systematic Name (OpenEye OEToolkits)	6-bromo-7-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine
Formula	C₂₆ H₃₁ Br N₈ O
Molecular Weight	551.481
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Brc4cnc3nc(c2ccc(N1CCN(C)CC1)cc2)nc3c4N6CCN(Cc5noc(c5)C)CC6
SMILES	CACTVS	3.352	CN1CCN(CC1)c2ccc(cc2)c3[nH]c4c(ncc(Br)c4N5CCN(CC5)Cc6cc(C)on6)n3
SMILES	OpenEye OEToolkits	1.6.1	Cc1cc(no1)CN2CCN(CC2)c3c(cnc4c3[nH]c(n4)c5ccc(cc5)N6CCN(CC6)C)Br
Canonical SMILES	CACTVS	3.352	CN1CCN(CC1)c2ccc(cc2)c3[nH]c4c(ncc(Br)c4N5CCN(CC5)Cc6cc(C)on6)n3
Canonical SMILES	OpenEye OEToolkits	1.6.1	Cc1cc(no1)CN2CCN(CC2)c3c(cnc4c3[nH]c(n4)c5ccc(cc5)N6CCN(CC6)C)Br
InChI	InChI	1.03	InChI=1S/C26H31BrN8O/c1-18-15-20(31-36-18)17-33-9-13-35(14-10-33)24-22(27)16-28-26-23(24)29-25(30-26)19-3-5-21(6-4-19)34-11-7-32(2)8-12-34/h3-6,15-16H,7-14,17H2,1-2H3,(H,28,29,30)
InChIKey	InChI	1.03	GFLQCBTXTRCREJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1236904
PubChem	25154041
ChEMBL	CHEMBL1236904

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.