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Summary Geometry Related PDB entries

F2V

Summary

Name:	6-[(5~{R})-7-[3-chloranyl-4-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]-7-methyl-purine
Formula:	C20 H20 Cl F3 N6
Formal charge:	0
Formula weight:	436.861 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-[(5~{R})-7-[3-chloranyl-4-(trifluoromethyl)phenyl]-2,7-diazaspiro[4.4]nonan-2-yl]-7-methyl-purine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H20ClF3N6/c1-28-12-27-17-16(28)18(26-11-25-17)30-7-5-19(10-30)4-6-29(9-19)13-2-3-14(15(21)8-13)20(22,23)24/h2-3,8,11-12H,4-7,9-10H2,1H3/t19-/m1/s1
InChIKey	InChI	1.06	CAPZLSKZPWSIKV-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cnc2ncnc(N3CC[C@@]4(CCN(C4)c5ccc(c(Cl)c5)C(F)(F)F)C3)c12
SMILES	CACTVS	3.385	Cn1cnc2ncnc(N3CC[C]4(CCN(C4)c5ccc(c(Cl)c5)C(F)(F)F)C3)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cnc2c1c(ncn2)N3CC[C@]4(C3)CCN(C4)c5ccc(c(c5)Cl)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cn1cnc2c1c(ncn2)N3CCC4(C3)CCN(C4)c5ccc(c(c5)Cl)C(F)(F)F

226707

數據於2024-10-30公開中

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