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Summary Geometry Related PDB entries

X9G

Summary

Name:	1-[(1-{2-[(3-chloro-1,2-dimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
Formula:	C22 H24 Cl N7 O
Formal charge:	0
Formula weight:	437.925 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(1-{2-[(3-chloro-1,2-dimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
OpenEye OEToolkits	1.9.2	1-[[1-[2-[(3-chloranyl-1,2-dimethyl-indol-5-yl)amino]pyrimidin-4-yl]-3-methyl-pyrazol-4-yl]methyl]azetidin-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc2c1cc(ccc1n(c2C)C)Nc3nccc(n3)n4nc(c(c4)CN5CC(O)C5)C
InChI	InChI	1.03	InChI=1S/C22H24ClN7O/c1-13-15(9-29-11-17(31)12-29)10-30(27-13)20-6-7-24-22(26-20)25-16-4-5-19-18(8-16)21(23)14(2)28(19)3/h4-8,10,17,31H,9,11-12H2,1-3H3,(H,24,25,26)
InChIKey	InChI	1.03	XHZDAKAAKUZJHY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c(C)c(Cl)c2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
SMILES	CACTVS	3.385	Cn1c(C)c(Cl)c2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(c(n4C)C)Cl)CN5CC(C5)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(c(n4C)C)Cl)CN5CC(C5)O

224931

数据于2024-09-11公开中

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