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Summary Geometry Related PDB entries

9Y7

Summary

Name:	2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
Formula:	C20 H14 F2 N4 O5 S2
Formal charge:	0
Formula weight:	492.476 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits	2.0.6	2-[3-[3,4-bis(fluoranyl)phenyl]-5-oxidanyl-4-[(4-sulfamoylphenyl)methyl]pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(Cc1ccc(S(N)(=O)=O)cc1)c(O)n(nc2c3cc(c(cc3)F)F)c4scc(n4)C(=O)O
InChI	InChI	1.03	InChI=1S/C20H14F2N4O5S2/c21-14-6-3-11(8-15(14)22)17-13(7-10-1-4-12(5-2-10)33(23,30)31)18(27)26(25-17)20-24-16(9-32-20)19(28)29/h1-6,8-9,27H,7H2,(H,28,29)(H2,23,30,31)
InChIKey	InChI	1.03	HADCVZAHKWNLJA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N[S](=O)(=O)c1ccc(Cc2c(O)n(nc2c3ccc(F)c(F)c3)c4scc(n4)C(O)=O)cc1
SMILES	CACTVS	3.385	N[S](=O)(=O)c1ccc(Cc2c(O)n(nc2c3ccc(F)c(F)c3)c4scc(n4)C(O)=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1Cc2c(nn(c2O)c3nc(cs3)C(=O)O)c4ccc(c(c4)F)F)S(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1Cc2c(nn(c2O)c3nc(cs3)C(=O)O)c4ccc(c(c4)F)F)S(=O)(=O)N

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