B2X

4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine

Created:	2011-08-03
Last modified:	2011-08-03

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1 entries where B2X is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	0
Bond Count	39
Aromatic Bond Count	17

2D diagram of B2X

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Chemical Component Summary
Name	4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₁₆ H₁₃ Cl N₄ O S
Molecular Weight	344.819
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2c(c1cccc3c1c(c2)COC3)c4nc(nc(SC)n4)N
SMILES	CACTVS	3.370	CSc1nc(N)nc(n1)c2c(Cl)cc3COCc4cccc2c34
SMILES	OpenEye OEToolkits	1.7.2	CSc1nc(nc(n1)N)c2c3cccc4c3c(cc2Cl)COC4
Canonical SMILES	CACTVS	3.370	CSc1nc(N)nc(n1)c2c(Cl)cc3COCc4cccc2c34
Canonical SMILES	OpenEye OEToolkits	1.7.2	CSc1nc(nc(n1)N)c2c3cccc4c3c(cc2Cl)COC4
InChI	InChI	1.03	InChI=1S/C16H13ClN4OS/c1-23-16-20-14(19-15(18)21-16)13-10-4-2-3-8-6-22-7-9(12(8)10)5-11(13)17/h2-5H,6-7H2,1H3,(H2,18,19,20,21)
InChIKey	InChI	1.03	FPTCGMGLTQPTGE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1834096
PubChem	49784944
ChEMBL	CHEMBL1834096

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.