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Summary Geometry Related PDB entries

6FJ

Summary

Name:	5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide
Formula:	C21 H17 F N4 O5
Formal charge:	0
Formula weight:	424.382 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]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide
OpenEye OEToolkits	2.0.4	5-[4-(2-fluorophenyl)-5-oxidanylidene-1~{H}-1,2,4-triazol-3-yl]-~{N}-(furan-2-ylmethyl)-~{N}-methyl-2,4-bis(oxidanyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cccc(c1N4C(c3c(cc(O)c(C(=O)N(Cc2ccco2)C)c3)O)=NNC4=O)F
InChI	InChI	1.03	InChI=1S/C21H17FN4O5/c1-25(11-12-5-4-8-31-12)20(29)14-9-13(17(27)10-18(14)28)19-23-24-21(30)26(19)16-7-3-2-6-15(16)22/h2-10,27-28H,11H2,1H3,(H,24,30)
InChIKey	InChI	1.03	PAVRUOXGJYRCJO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1occc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O)N3c4ccccc4F
SMILES	CACTVS	3.385	CN(Cc1occc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O)N3c4ccccc4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CN(Cc1ccco1)C(=O)c2cc(c(cc2O)O)C3=NNC(=O)N3c4ccccc4F
SMILES	OpenEye OEToolkits	2.0.4	CN(Cc1ccco1)C(=O)c2cc(c(cc2O)O)C3=NNC(=O)N3c4ccccc4F

221716

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