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Summary Geometry Related PDB entries

X7G

Summary

Name:	1-[(3-methyl-1-{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
Formula:	C20 H22 N8 O
Formal charge:	0
Formula weight:	390.442 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(3-methyl-1-{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
OpenEye OEToolkits	1.9.2	1-[[3-methyl-1-[2-[(1-methylindazol-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)Nc5cc4cnn(c4cc5)C
InChI	InChI	1.03	InChI=1S/C20H22N8O/c1-13-15(9-27-11-17(29)12-27)10-28(25-13)19-5-6-21-20(24-19)23-16-3-4-18-14(7-16)8-22-26(18)2/h3-8,10,17,29H,9,11-12H2,1-2H3,(H,21,23,24)
InChIKey	InChI	1.03	FFTGDASJRVPWKO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
SMILES	CACTVS	3.385	Cn1ncc2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)cnn4C)CN5CC(C5)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)cnn4C)CN5CC(C5)O

222415

数据于2024-07-10公开中

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