4DN

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

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

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1 entries where 4DN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	22

2D diagram of 4DN

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Chemical Component Summary
Name	3-[{2-[(1,1-dioxido-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl}(1H-indazol-4-yl)amino]propan-1-ol
Systematic Name (OpenEye OEToolkits)	3-[[2-[[1,1-bis(oxidanylidene)-2,3-dihydro-1,2-benzothiazol-6-yl]amino]pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol
Formula	C₂₁ H₂₁ N₇ O₃ S
Molecular Weight	451.502
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S1(=O)NCc2c1cc(cc2)Nc3nc(ccn3)N(CCCO)c4cccc5nncc45
SMILES	CACTVS	3.385	OCCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45
SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cn[nH]2)c(c1)N(CCCO)c3ccnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5
Canonical SMILES	CACTVS	3.385	OCCCN(c1ccnc(Nc2ccc3CN[S](=O)(=O)c3c2)n1)c4cccc5[nH]ncc45
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc2c(cn[nH]2)c(c1)N(CCCO)c3ccnc(n3)Nc4ccc5c(c4)S(=O)(=O)NC5
InChI	InChI	1.03	InChI=1S/C21H21N7O3S/c29-10-2-9-28(18-4-1-3-17-16(18)13-23-27-17)20-7-8-22-21(26-20)25-15-6-5-14-12-24-32(30,31)19(14)11-15/h1,3-8,11,13,24,29H,2,9-10,12H2,(H,23,27)(H,22,25,26)
InChIKey	InChI	1.03	XIWBNOAYPAXNEG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	24750726

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