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Summary Geometry Related PDB entries

A0E

Summary

Name:	methyl N-[(2-{4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)methyl]-beta-alaninate
Formula:	C27 H30 F N7 O3
Formal charge:	0
Formula weight:	519.571 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl N-[(2-{4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)methyl]-beta-alaninate
OpenEye OEToolkits	2.0.7	methyl 3-[[2-[4-[4-(5-fluoranyl-2-methoxy-phenyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]methylamino]propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(c(OC)cc1)N1CCN(CC1)c1ncnc2c1cnn2c1ccccc1CNCCC(=O)OC
InChI	InChI	1.03	InChI=1S/C27H30FN7O3/c1-37-24-8-7-20(28)15-23(24)33-11-13-34(14-12-33)26-21-17-32-35(27(21)31-18-30-26)22-6-4-3-5-19(22)16-29-10-9-25(36)38-2/h3-8,15,17-18,29H,9-14,16H2,1-2H3
InChIKey	InChI	1.03	PPQJOTCLVQMNEO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)CCNCc1ccccc1n2ncc3c(ncnc23)N4CCN(CC4)c5cc(F)ccc5OC
SMILES	CACTVS	3.385	COC(=O)CCNCc1ccccc1n2ncc3c(ncnc23)N4CCN(CC4)c5cc(F)ccc5OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1N2CCN(CC2)c3c4cnn(c4ncn3)c5ccccc5CNCCC(=O)OC)F
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1N2CCN(CC2)c3c4cnn(c4ncn3)c5ccccc5CNCCC(=O)OC)F

227111

数据于2024-11-06公开中

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