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Summary Geometry Related PDB entries

QUF

Summary

Name:	~{N}-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
Formula:	C27 H19 F6 N7 O
Formal charge:	0
Formula weight:	571.476 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	3.1.0.0	~{N}-[3,5-bis(trifluoromethyl)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/C27H19F6N7O/c1-14-5-6-15(25(41)36-19-10-17(26(28,29)30)9-18(11-19)27(31,32)33)8-21(14)37-23-20-13-35-40(2)24(20)39-22(38-23)16-4-3-7-34-12-16/h3-13H,1-2H3,(H,36,41)(H,37,38,39)
InChIKey	InChI	1.06	VIKHFAMUADDHTH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)nc(nc12)c5cccnc5
SMILES	CACTVS	3.385	Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cc(cc(c4)C(F)(F)F)C(F)(F)F)nc(nc12)c5cccnc5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cc(cc(c5)C(F)(F)F)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cc(cc(c5)C(F)(F)F)C(F)(F)F

222415

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