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Summary Geometry Related PDB entries

EFH

Summary

Name:	(3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[1-(benzotriazol-1-ylcarbonyl)piperidin-4-yl]-3-(3-fluorophenyl)azetidin-2-one
Formula:	C28 H24 F N5 O4
Formal charge:	0
Formula weight:	513.52 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[1-(benzotriazol-1-ylcarbonyl)piperidin-4-yl]-3-(3-fluorophenyl)azetidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H24FN5O4/c29-19-5-3-4-17(14-19)25-26(18-8-9-23-24(15-18)38-16-37-23)33(27(25)35)20-10-12-32(13-11-20)28(36)34-22-7-2-1-6-21(22)30-31-34/h1-9,14-15,20,25-26H,10-13,16H2/t25-,26-/m1/s1
InChIKey	InChI	1.06	ZYBYLXKHKPMAIL-CLJLJLNGSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cccc(c1)[C@@H]2[C@H](N(C3CCN(CC3)C(=O)n4nnc5ccccc45)C2=O)c6ccc7OCOc7c6
SMILES	CACTVS	3.385	Fc1cccc(c1)[CH]2[CH](N(C3CCN(CC3)C(=O)n4nnc5ccccc45)C2=O)c6ccc7OCOc7c6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)nnn2C(=O)N3CCC(CC3)N4[C@@H]([C@H](C4=O)c5cccc(c5)F)c6ccc7c(c6)OCO7
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)nnn2C(=O)N3CCC(CC3)N4C(C(C4=O)c5cccc(c5)F)c6ccc7c(c6)OCO7

222415

數據於2024-07-10公開中

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