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Summary Geometry Related PDB entries

O5C

Summary

Name:	1-[(4S)-3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethan-1-one
Formula:	C18 H14 F N O2
Formal charge:	0
Formula weight:	295.308 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(4S)-3-(4-fluorobenzoyl)-2-methylindolizin-1-yl]ethan-1-one
OpenEye OEToolkits	2.0.7	1-[3-(4-fluorophenyl)carbonyl-2-methyl-indolizin-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1)C(=O)c1c(C)c(c2ccccn12)C(C)=O
InChI	InChI	1.06	InChI=1S/C18H14FNO2/c1-11-16(12(2)21)15-5-3-4-10-20(15)17(11)18(22)13-6-8-14(19)9-7-13/h3-10H,1-2H3
InChIKey	InChI	1.06	NSDJNMWFQYNAQU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)c1c(C)c(n2ccccc12)C(=O)c3ccc(F)cc3
SMILES	CACTVS	3.385	CC(=O)c1c(C)c(n2ccccc12)C(=O)c3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c2ccccn2c1C(=O)c3ccc(cc3)F)C(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c2ccccn2c1C(=O)c3ccc(cc3)F)C(=O)C

222926

數據於2024-07-24公開中

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