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Summary Geometry Related PDB entries

37N

Summary

Name:	3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid
Formula:	C18 H16 N2 O5 S
Formal charge:	0
Formula weight:	372.395 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid
OpenEye OEToolkits	1.9.2	3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(phenylsulfonylamino)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c2cc(cc(NS(=O)(=O)c1ccccc1)c2)c3c(onc3C)C
InChI	InChI	1.03	InChI=1S/C18H16N2O5S/c1-11-17(12(2)25-19-11)13-8-14(18(21)22)10-15(9-13)20-26(23,24)16-6-4-3-5-7-16/h3-10,20H,1-2H3,(H,21,22)
InChIKey	InChI	1.03	FFWKFJNEMDSJKS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(C)c1c2cc(N[S](=O)(=O)c3ccccc3)cc(c2)C(O)=O
SMILES	CACTVS	3.385	Cc1onc(C)c1c2cc(N[S](=O)(=O)c3ccccc3)cc(c2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)c2cc(cc(c2)NS(=O)(=O)c3ccccc3)C(=O)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)c2cc(cc(c2)NS(=O)(=O)c3ccccc3)C(=O)O

227344

数据于2024-11-13公开中

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