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Summary Geometry Related PDB entries

G0Q

Summary

Name:	~{N}-(3-chlorophenyl)-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Formula:	C25 H20 Cl N7 O
Formal charge:	0
Formula weight:	469.926 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	~{N}-(3-chlorophenyl)-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	1.03	InChI=1S/C25H20ClN7O/c1-15-8-9-16(25(34)29-19-7-3-6-18(26)12-19)11-21(15)30-23-20-14-28-33(2)24(20)32-22(31-23)17-5-4-10-27-13-17/h3-14H,1-2H3,(H,29,34)(H,30,31,32)
InChIKey	InChI	1.03	VGMNSQKPXFXZPZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(Cl)c4)nc(nc12)c5cccnc5
SMILES	CACTVS	3.385	Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(Cl)c4)nc(nc12)c5cccnc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)Cl
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)Cl

222415

数据于2024-07-10公开中

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