4DL

2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol

Created:	2015-03-04
Last modified:	2015-09-30

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1 entries where 4DL is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	22

2D diagram of 4DL

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Chemical Component Summary
Name	2-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]ethanol
Systematic Name (OpenEye OEToolkits)	2-[[2-[[1,1-bis(oxidanylidene)-2,3-dihydro-1,2-benzothiazol-6-yl]amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]ethanol
Formula	C₂₀ H₁₉ N₇ O₃ S
Molecular Weight	437.475
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCCN(c1nc(ncc1)Nc2cc3c(cc2)CNS3(=O)=O)c4cccc5nncc45
SMILES	CACTVS	3.385	OCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45
SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cn[nH]2)c(c1)N(CCO)c3ccnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5
Canonical SMILES	CACTVS	3.385	OCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cn[nH]2)c(c1)N(CCO)c3ccnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5
InChI	InChI	1.03	InChI=1S/C20H19N7O3S/c28-9-8-27(17-3-1-2-16-15(17)12-22-26-16)19-6-7-21-20(25-19)24-14-5-4-13-11-23-31(29,30)18(13)10-14/h1-7,10,12,23,28H,8-9,11H2,(H,22,26)(H,21,24,25)
InChIKey	InChI	1.03	FJNNGDRUSXSMAJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	24750883

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