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Summary Geometry Related PDB entries

4MG

Summary

Name:	1-[(3-methyl-1-{2-[(1,2,3-trimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
Formula:	C23 H27 N7 O
Formal charge:	0
Formula weight:	417.507 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(3-methyl-1-{2-[(1,2,3-trimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
OpenEye OEToolkits	1.7.6	1-[[3-methyl-1-[2-[(1,2,3-trimethylindol-5-yl)amino]pyrimidin-4-yl]pyrazol-4-yl]methyl]azetidin-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3)C)Nc5cc4c(c(n(c4cc5)C)C)C
InChI	InChI	1.03	InChI=1S/C23H27N7O/c1-14-16(3)28(4)21-6-5-18(9-20(14)21)25-23-24-8-7-22(26-23)30-11-17(15(2)27-30)10-29-12-19(31)13-29/h5-9,11,19,31H,10,12-13H2,1-4H3,(H,24,25,26)
InChIKey	InChI	1.03	WVDKJJLIGILVRJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c(C)c(C)c2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
SMILES	CACTVS	3.385	Cn1c(C)c(C)c2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c(n(c2c1cc(cc2)Nc3nccc(n3)n4cc(c(n4)C)CN5CC(C5)O)C)C
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(n(c2c1cc(cc2)Nc3nccc(n3)n4cc(c(n4)C)CN5CC(C5)O)C)C

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PDB entries from 2024-07-10

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