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Summary Geometry Related PDB entries

A9N

Summary

Name:	N-CYCLOPROP-2-EN-1-YL-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-2-METHYL-BENZENESULFONAMIDE
Formula:	C15 H16 N2 O3 S
Formal charge:	0
Formula weight:	304.364 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(cycloprop-2-en-1-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide
OpenEye OEToolkits	1.9.2	N-cycloprop-2-en-1-yl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c2cc(c1c(onc1C)C)ccc2C)NC3C=C3
InChI	InChI	1.03	InChI=1S/C15H16N2O3S/c1-9-4-5-12(15-10(2)16-20-11(15)3)8-14(9)21(18,19)17-13-6-7-13/h4-8,13,17H,1-3H3
InChIKey	InChI	1.03	JZWYJVCNMUUCMM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3C=C3
SMILES	CACTVS	3.385	Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3C=C3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1S(=O)(=O)NC2C=C2)c3c(noc3C)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(cc1S(=O)(=O)NC2C=C2)c3c(noc3C)C

222415

数据于2024-07-10公开中

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