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Summary Geometry Related PDB entries

QTX

Summary

Name:	~{N}-[3,5-bis(chloranyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Formula:	C25 H19 Cl2 N7 O
Formal charge:	0
Formula weight:	504.371 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	3.1.0.0	~{N}-[3,5-bis(chloranyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H19Cl2N7O/c1-14-5-6-15(25(35)30-19-10-17(26)9-18(27)11-19)8-21(14)31-23-20-13-29-34(2)24(20)33-22(32-23)16-4-3-7-28-12-16/h3-13H,1-2H3,(H,30,35)(H,31,32,33)
InChIKey	InChI	1.06	MTFBPWRBMAVOLM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(Cl)cc(Cl)c4)nc(nc12)c5cccnc5
SMILES	CACTVS	3.385	Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(Cl)cc(Cl)c4)nc(nc12)c5cccnc5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cc(cc(c5)Cl)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cc(cc(c5)Cl)Cl

222415

数据于2024-07-10公开中

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