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Summary Geometry Related PDB entries

JSW

Summary

Name:	[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone
Synonyms:	DHP77
Formula:	C18 H21 F2 N5 O2
Formal charge:	0
Formula weight:	377.388 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[(5~{S})-5-[3,5-bis(fluoranyl)phenyl]pyrazolidin-1-yl]-[1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-4-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C18H21F2N5O2/c1-11-22-23-18(27-11)24-6-3-12(4-7-24)17(26)25-16(2-5-21-25)13-8-14(19)10-15(20)9-13/h8-10,12,16,21H,2-7H2,1H3/t16-/m0/s1
InChIKey	InChI	1.03	KYFXWICBRBBWQQ-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1oc(nn1)N2CCC(CC2)C(=O)N3NCC[C@H]3c4cc(F)cc(F)c4
SMILES	CACTVS	3.385	Cc1oc(nn1)N2CCC(CC2)C(=O)N3NCC[CH]3c4cc(F)cc(F)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nnc(o1)N2CCC(CC2)C(=O)N3[C@@H](CCN3)c4cc(cc(c4)F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1nnc(o1)N2CCC(CC2)C(=O)N3C(CCN3)c4cc(cc(c4)F)F

223790

数据于2024-08-14公开中

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