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Summary Geometry Related PDB entries

X8G

Summary

Name:	1-[(1-{2-[(3-chloro-1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}-3-methyl-1H-pyrazol-4-yl)methyl]azetidin-3-ol
Formula:	C20 H21 Cl N8 O
Formal charge:	0
Formula weight:	424.887 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(1-{2-[(3-chloro-1-methyl-1H-indazol-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-methyl-indazol-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	Clc5nn(c1c5cc(cc1)Nc2nccc(n2)n3nc(c(c3)CN4CC(O)C4)C)C
InChI	InChI	1.03	InChI=1S/C20H21ClN8O/c1-12-13(8-28-10-15(30)11-28)9-29(25-12)18-5-6-22-20(24-18)23-14-3-4-17-16(7-14)19(21)26-27(17)2/h3-7,9,15,30H,8,10-11H2,1-2H3,(H,22,23,24)
InChIKey	InChI	1.03	UCXIKENKSBLXSM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(Cl)c2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
SMILES	CACTVS	3.385	Cn1nc(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(nn4C)Cl)CN5CC(C5)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(cn(n1)c2ccnc(n2)Nc3ccc4c(c3)c(nn4C)Cl)CN5CC(C5)O

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