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Summary Geometry Related PDB entries

H4I

Summary

Name:	2,4-difluoro-N-(1-((4-(trifluoromethyl)benzyl)sulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)benzenesulfonamide
Formula:	C23 H19 F5 N2 O4 S2
Formal charge:	0
Formula weight:	546.53 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2,4-bis(fluoranyl)-~{N}-[1-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-3,4-dihydro-2~{H}-quinolin-7-yl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H19F5N2O4S2/c24-18-8-10-22(20(25)12-18)36(33,34)29-19-9-5-16-2-1-11-30(21(16)13-19)35(31,32)14-15-3-6-17(7-4-15)23(26,27)28/h3-10,12-13,29H,1-2,11,14H2
InChIKey	InChI	1.03	PMLXLBGKCCNMHT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(c(F)c1)[S](=O)(=O)Nc2ccc3CCCN(c3c2)[S](=O)(=O)Cc4ccc(cc4)C(F)(F)F
SMILES	CACTVS	3.385	Fc1ccc(c(F)c1)[S](=O)(=O)Nc2ccc3CCCN(c3c2)[S](=O)(=O)Cc4ccc(cc4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CS(=O)(=O)N2CCCc3c2cc(cc3)NS(=O)(=O)c4ccc(cc4F)F)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CS(=O)(=O)N2CCCc3c2cc(cc3)NS(=O)(=O)c4ccc(cc4F)F)C(F)(F)F

223532

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