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Summary Geometry Related PDB entries

7FX

Summary

Name:	[2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
Formula:	C14 H12 F3 N3 O3
Formal charge:	0
Formula weight:	327.259 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	[2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H12F3N3O3/c15-14(16,17)11-4-6-19(12-3-5-18-20(11)12)13(23)9-2-1-8(21)7-10(9)22/h1-3,5,7,11,21-22H,4,6H2/t11-/m0/s1
InChIKey	InChI	1.03	LQNBNBOAGAFNTE-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(c(O)c1)C(=O)N2CC[C@H](n3nccc23)C(F)(F)F
SMILES	CACTVS	3.385	Oc1ccc(c(O)c1)C(=O)N2CC[CH](n3nccc23)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(c(cc1O)O)C(=O)N2CC[C@H](n3c2ccn3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1O)O)C(=O)N2CCC(n3c2ccn3)C(F)(F)F

222624

数据于2024-07-17公开中

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