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Summary Geometry Related PDB entries

IU1

Summary

Name:	1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one
Formula:	C18 H21 F N2 O
Formal charge:	0
Formula weight:	300.371 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-(pyrrolidin-1-yl)ethan-1-one
OpenEye OEToolkits	2.0.6	1-[1-(4-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-pyrrolidin-1-yl-ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1c(n(c(c1)C)c2ccc(cc2)F)C)CN3CCCC3
InChI	InChI	1.03	InChI=1S/C18H21FN2O/c1-13-11-17(18(22)12-20-9-3-4-10-20)14(2)21(13)16-7-5-15(19)6-8-16/h5-8,11H,3-4,9-10,12H2,1-2H3
InChIKey	InChI	1.03	JUWDSDKJBMFLHE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(c(C)n1c2ccc(F)cc2)C(=O)CN3CCCC3
SMILES	CACTVS	3.385	Cc1cc(c(C)n1c2ccc(F)cc2)C(=O)CN3CCCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)CN3CCCC3
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)CN3CCCC3

222624

数据于2024-07-17公开中

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