4DK

3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol

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

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1 entries where 4DK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	27

2D diagram of 4DK

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Chemical Component Summary
Name	3-[1H-indazol-4-yl(2-{[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino}pyrimidin-4-yl)amino]propan-1-ol
Systematic Name (OpenEye OEToolkits)	3-[1H-indazol-4-yl-[2-[[3-(4-methyl-1,3-oxazol-5-yl)phenyl]amino]pyrimidin-4-yl]amino]propan-1-ol
Formula	C₂₄ H₂₃ N₇ O₂
Molecular Weight	441.485
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1c(ocn1)c2cc(ccc2)Nc3nccc(n3)N(CCCO)c4c5c(ccc4)nnc5
SMILES	CACTVS	3.385	Cc1ncoc1c2cccc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)c2
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(ocn1)c2cccc(c2)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5
Canonical SMILES	CACTVS	3.385	Cc1ncoc1c2cccc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)c2
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1c(ocn1)c2cccc(c2)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5
InChI	InChI	1.03	InChI=1S/C24H23N7O2/c1-16-23(33-15-26-16)17-5-2-6-18(13-17)28-24-25-10-9-22(29-24)31(11-4-12-32)21-8-3-7-20-19(21)14-27-30-20/h2-3,5-10,13-15,32H,4,11-12H2,1H3,(H,27,30)(H,25,28,29)
InChIKey	InChI	1.03	ONJMWLWJHWIOQJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	24751023

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.