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Summary Geometry Related PDB entries

LBG

Summary

Name:	methyl 3-chloro-5-[(4,6-difluoro[1,1'-biphenyl]-3-yl)sulfamoyl]-4-hydroxybenzoate
Formula:	C20 H14 Cl F2 N O5 S
Formal charge:	0
Formula weight:	453.844 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 3-chloro-5-[(4,6-difluoro[1,1'-biphenyl]-3-yl)sulfamoyl]-4-hydroxybenzoate
OpenEye OEToolkits	2.0.7	methyl 3-[[2,4-bis(fluoranyl)-5-phenyl-phenyl]sulfamoyl]-5-chloranyl-4-oxidanyl-benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(Cl)c(O)c(cc(c1)C(OC)=O)S(Nc2cc(c(cc2F)F)c3ccccc3)(=O)=O
InChI	InChI	1.03	InChI=1S/C20H14ClF2NO5S/c1-29-20(26)12-7-14(21)19(25)18(8-12)30(27,28)24-17-9-13(15(22)10-16(17)23)11-5-3-2-4-6-11/h2-10,24-25H,1H3
InChIKey	InChI	1.03	YSTSHUWHIDBZAK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1cc(Cl)c(O)c(c1)[S](=O)(=O)Nc2cc(c(F)cc2F)c3ccccc3
SMILES	CACTVS	3.385	COC(=O)c1cc(Cl)c(O)c(c1)[S](=O)(=O)Nc2cc(c(F)cc2F)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)c1cc(c(c(c1)Cl)O)S(=O)(=O)Nc2cc(c(cc2F)F)c3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1cc(c(c(c1)Cl)O)S(=O)(=O)Nc2cc(c(cc2F)F)c3ccccc3

224004

數據於2024-08-21公開中

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