BMF

Bromosporine

Created:	2015-06-19
Last modified:	2021-03-13

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17 entries where BMF is found as a standalone ligand1 entries where BMF is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	16

2D diagram of BMF

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Chemical Component Summary
Name	Bromosporine
Synonyms	ethyl (3-methyl-6-{4-methyl-3-[(methylsulfonyl)amino]phenyl}[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbamate
Systematic Name (OpenEye OEToolkits)	ethyl N-[3-methyl-6-[4-methyl-3-(methylsulfonylamino)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]carbamate
Formula	C₁₇ H₂₀ N₆ O₄ S
Molecular Weight	404.444
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(C)c(c1)NS(=O)(C)=O)c2nn3c(c(NC(OCC)=O)c2)nnc3C
SMILES	CACTVS	3.385	CCOC(=O)Nc1cc(nn2c(C)nnc12)c3ccc(C)c(N[S](C)(=O)=O)c3
SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)Nc1cc(nn2c1nnc2C)c3ccc(c(c3)NS(=O)(=O)C)C
Canonical SMILES	CACTVS	3.385	CCOC(=O)Nc1cc(nn2c(C)nnc12)c3ccc(C)c(N[S](C)(=O)=O)c3
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCOC(=O)Nc1cc(nn2c1nnc2C)c3ccc(c(c3)NS(=O)(=O)C)C
InChI	InChI	1.03	InChI=1S/C17H20N6O4S/c1-5-27-17(24)18-15-9-14(21-23-11(3)19-20-16(15)23)12-7-6-10(2)13(8-12)22-28(4,25)26/h6-9,22H,5H2,1-4H3,(H,18,24)
InChIKey	InChI	1.03	UYBRROMMFMPJAN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL3133807
PubChem	72943187
ChEMBL	CHEMBL3133807

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.