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Summary Geometry Related PDB entries

6FF

Summary

Name:	5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide
Formula:	C18 H19 F N4 O5 S
Formal charge:	0
Formula weight:	422.431 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide
OpenEye OEToolkits	2.0.4	5-[4-(2-fluorophenyl)-5-oxidanylidene-1~{H}-1,2,4-triazol-3-yl]-~{N}-methyl-2,4-bis(oxidanyl)-~{N}-propyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(O)cc(c(C1=NNC(N1c2ccccc2F)=O)cc3S(=O)(=O)N(C)CCC)O
InChI	InChI	1.03	InChI=1S/C18H19FN4O5S/c1-3-8-22(2)29(27,28)16-9-11(14(24)10-15(16)25)17-20-21-18(26)23(17)13-7-5-4-6-12(13)19/h4-7,9-10,24-25H,3,8H2,1-2H3,(H,21,26)
InChIKey	InChI	1.03	NSUUJCLUFLXEHL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCN(C)[S](=O)(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F
SMILES	CACTVS	3.385	CCCN(C)[S](=O)(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCCN(C)S(=O)(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F
SMILES	OpenEye OEToolkits	2.0.4	CCCN(C)S(=O)(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F

223532

PDB entries from 2024-08-07

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