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Summary Geometry Related PDB entries

DXH

Summary

Name:	4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
Formula:	C26 H20 F3 N7 O
Formal charge:	0
Formula weight:	503.479 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C26H20F3N7O/c1-15-8-9-16(25(37)32-19-7-3-6-18(12-19)26(27,28)29)11-21(15)33-23-20-14-31-36(2)24(20)35-22(34-23)17-5-4-10-30-13-17/h3-14H,1-2H3,(H,32,37)(H,33,34,35)
InChIKey	InChI	1.03	ZCCPLJOKGAACRT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cccnc5
SMILES	CACTVS	3.385	Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cccnc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5cccc(c5)C(F)(F)F

222624

數據於2024-07-17公開中

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