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Summary Geometry Related PDB entries

NRY

Summary

Name:	1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
Formula:	C21 H15 F2 N2 O
Formal charge:	1
Formula weight:	349.353 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(4-fluorophenyl)-2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolo[1,2-a]pyrazin-2-ium
OpenEye OEToolkits	2.0.7	1-(4-fluorophenyl)-2-[1-(4-fluorophenyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2[n+](c(c1ccc(F)cc1)c3cccn3c2)CC(=O)c4ccc(cc4)F
InChI	InChI	1.03	InChI=1S/C21H15F2N2O/c22-17-7-3-15(4-8-17)20(26)14-25-13-12-24-11-1-2-19(24)21(25)16-5-9-18(23)10-6-16/h1-13H,14H2/q+1
InChIKey	InChI	1.03	QVAOSDLYVRSWEJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4
SMILES	CACTVS	3.385	Fc1ccc(cc1)C(=O)C[n+]2ccn3cccc3c2c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c([n+](ccn2c1)CC(=O)c3ccc(cc3)F)c4ccc(cc4)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c([n+](ccn2c1)CC(=O)c3ccc(cc3)F)c4ccc(cc4)F

222624

数据于2024-07-17公开中

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