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Summary Geometry Related PDB entries

6GC

Summary

Name:	N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide
Formula:	C20 H21 F N4 O4
Formal charge:	0
Formula weight:	400.404 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c(F)ccc1)N2C(=NNC2=O)c3c(cc(c(c3)C(N(C)CCCC)=O)O)O
InChI	InChI	1.03	InChI=1S/C20H21FN4O4/c1-3-4-9-24(2)19(28)13-10-12(16(26)11-17(13)27)18-22-23-20(29)25(18)15-8-6-5-7-14(15)21/h5-8,10-11,26-27H,3-4,9H2,1-2H3,(H,23,29)
InChIKey	InChI	1.03	LRPFOJAUXAMOQR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCN(C)C(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F
SMILES	CACTVS	3.385	CCCCN(C)C(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CCCCN(C)C(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F
SMILES	OpenEye OEToolkits	2.0.4	CCCCN(C)C(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F

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