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Summary Geometry Related PDB entries

A1JHG

Summary

Name:	1-[5-chloranyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-~{N}-[(1,3,5-trimethylpyrazol-4-yl)methyl]azetidine-3-carboxamide
Formula:	C21 H31 Cl N8 O
Formal charge:	0
Formula weight:	446.977 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[5-chloranyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-~{N}-[(1,3,5-trimethylpyrazol-4-yl)methyl]azetidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H31ClN8O/c1-14-17(15(2)28(4)26-14)10-23-20(31)16-12-30(13-16)19-18(22)11-24-21(25-19)29-7-5-6-27(3)8-9-29/h11,16H,5-10,12-13H2,1-4H3,(H,23,31)
InChIKey	InChI	1.06	HZXDCGONCBOCIJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCCN(CC1)c2ncc(Cl)c(n2)N3CC(C3)C(=O)NCc4c(C)nn(C)c4C
SMILES	CACTVS	3.385	CN1CCCN(CC1)c2ncc(Cl)c(n2)N3CC(C3)C(=O)NCc4c(C)nn(C)c4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(n(n1)C)C)CNC(=O)C2CN(C2)c3c(cnc(n3)N4CCCN(CC4)C)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(n(n1)C)C)CNC(=O)C2CN(C2)c3c(cnc(n3)N4CCCN(CC4)C)Cl

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