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Summary Geometry Related PDB entries

7N2

Summary

Name:	(4~{R})-4-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-4~{H}-pyrrolo[1,2-a]quinoxaline
Formula:	C23 H16 F3 N3 O2 S
Formal charge:	0
Formula weight:	455.452 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	(4~{R})-4-pyridin-3-yl-5-[3-(trifluoromethyl)phenyl]sulfonyl-4~{H}-pyrrolo[1,2-a]quinoxaline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H16F3N3O2S/c24-23(25,26)17-7-3-8-18(14-17)32(30,31)29-20-10-2-1-9-19(20)28-13-5-11-21(28)22(29)16-6-4-12-27-15-16/h1-15,22H/t22-/m1/s1
InChIKey	InChI	1.03	UAZQZAONUXSURN-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cccc(c1)[S](=O)(=O)N2[C@H](c3cccnc3)c4cccn4c5ccccc25
SMILES	CACTVS	3.385	FC(F)(F)c1cccc(c1)[S](=O)(=O)N2[CH](c3cccnc3)c4cccn4c5ccccc25
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)-n3cccc3[C@H](N2S(=O)(=O)c4cccc(c4)C(F)(F)F)c5cccnc5
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)-n3cccc3C(N2S(=O)(=O)c4cccc(c4)C(F)(F)F)c5cccnc5

222624

数据于2024-07-17公开中

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