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Summary Geometry Related PDB entries

6FT

Summary

Name:	5-hydroxy-4-oxo-1-[(4'-sulfamoyl[1,1'-biphenyl]-4-yl)methyl]-1,4-dihydropyridine-3-carboxylic acid
Formula:	C19 H16 N2 O6 S
Formal charge:	0
Formula weight:	400.405 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-hydroxy-4-oxo-1-[(4'-sulfamoyl[1,1'-biphenyl]-4-yl)methyl]-1,4-dihydropyridine-3-carboxylic acid
OpenEye OEToolkits	2.0.4	5-oxidanyl-4-oxidanylidene-1-[[4-(4-sulfamoylphenyl)phenyl]methyl]pyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C(=CN(C=C1C(O)=O)Cc2ccc(cc2)c3ccc(cc3)S(N)(=O)=O)O
InChI	InChI	1.03	InChI=1S/C19H16N2O6S/c20-28(26,27)15-7-5-14(6-8-15)13-3-1-12(2-4-13)9-21-10-16(19(24)25)18(23)17(22)11-21/h1-8,10-11,22H,9H2,(H,24,25)(H2,20,26,27)
InChIKey	InChI	1.03	ITQGYJSLTCSCLX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)c2ccc(CN3C=C(O)C(=O)C(=C3)C(O)=O)cc2
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(cc1)c2ccc(CN3C=C(O)C(=O)C(=C3)C(O)=O)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1cc(ccc1CN2C=C(C(=O)C(=C2)O)C(=O)O)c3ccc(cc3)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.4	c1cc(ccc1CN2C=C(C(=O)C(=C2)O)C(=O)O)c3ccc(cc3)S(=O)(=O)N

225946

數據於2024-10-09公開中

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