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Summary Geometry Related PDB entries

IXR

Summary

Name:	(2R)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
Formula:	C19 H13 N3 O3 S
Formal charge:	0
Formula weight:	363.39 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
OpenEye OEToolkits	2.0.7	(2~{R})-2-[1,3-bis(oxidanylidene)isoindol-2-yl]-2-phenyl-~{N}-(1,3-thiazol-2-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1nccs1)C(c1ccccc1)N1C(=O)c2ccccc2C1=O
InChI	InChI	1.06	InChI=1S/C19H13N3O3S/c23-16(21-19-20-10-11-26-19)15(12-6-2-1-3-7-12)22-17(24)13-8-4-5-9-14(13)18(22)25/h1-11,15H,(H,20,21,23)/t15-/m1/s1
InChIKey	InChI	1.06	KTWHIWPHOSEMPP-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Nc1sccn1)[C@H](N2C(=O)c3ccccc3C2=O)c4ccccc4
SMILES	CACTVS	3.385	O=C(Nc1sccn1)[CH](N2C(=O)c3ccccc3C2=O)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@H](C(=O)Nc2nccs2)N3C(=O)c4ccccc4C3=O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C(C(=O)Nc2nccs2)N3C(=O)c4ccccc4C3=O

227111

數據於2024-11-06公開中

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