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Summary Geometry Related PDB entries

A1L3A

Summary

Name:	bozitinib
Synonyms:	9-[bis(fluoranyl)-(6-fluoranyl-2-methyl-indazol-5-yl)methyl]-3-(1-cyclopropylpyrazol-4-yl)-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1,3,5,8-tetraene Vebreltinib
Formula:	C20 H15 F3 N8
Formal charge:	0
Formula weight:	424.382 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[bis(fluoranyl)-(6-fluoranyl-2-methyl-indazol-5-yl)methyl]-6-(1-cyclopropylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H15F3N8/c1-29-9-11-6-14(15(21)7-17(11)27-29)20(22,23)19-26-25-18-5-4-16(28-31(18)19)12-8-24-30(10-12)13-2-3-13/h4-10,13H,2-3H2,1H3
InChIKey	InChI	1.06	QHXLXUIZUCJRKV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc2cc(c(F)cc2n1)C(F)(F)c3nnc4ccc(nn34)c5cnn(c5)C6CC6
SMILES	CACTVS	3.385	Cn1cc2cc(c(F)cc2n1)C(F)(F)c3nnc4ccc(nn34)c5cnn(c5)C6CC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc2cc(c(cc2n1)F)C(c3nnc4n3nc(cc4)c5cnn(c5)C6CC6)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc2cc(c(cc2n1)F)C(c3nnc4n3nc(cc4)c5cnn(c5)C6CC6)(F)F

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