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Summary Geometry Related PDB entries

6GW

Summary

Name:	2,4-dihydroxy-N-methyl-5-[4-(2-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(thiophen-2-yl)methyl]benzamide
Formula:	C22 H20 N4 O4 S
Formal charge:	0
Formula weight:	436.484 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(c(C)ccc1)N2C(=NNC2=O)c3c(cc(c(c3)C(N(Cc4cccs4)C)=O)O)O
InChI	InChI	1.03	InChI=1S/C22H20N4O4S/c1-13-6-3-4-8-17(13)26-20(23-24-22(26)30)15-10-16(19(28)11-18(15)27)21(29)25(2)12-14-7-5-9-31-14/h3-11,27-28H,12H2,1-2H3,(H,24,30)
InChIKey	InChI	1.03	VAHNSEIURMSJCK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1sccc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O)N3c4ccccc4C
SMILES	CACTVS	3.385	CN(Cc1sccc1)C(=O)c2cc(c(O)cc2O)C3=NNC(=O)N3c4ccccc4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	Cc1ccccc1N2C(=NNC2=O)c3cc(c(cc3O)O)C(=O)N(C)Cc4cccs4
SMILES	OpenEye OEToolkits	2.0.4	Cc1ccccc1N2C(=NNC2=O)c3cc(c(cc3O)O)C(=O)N(C)Cc4cccs4

226707

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