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Summary Geometry Related PDB entries

KTG

Summary

Name:	4-{[3-(4-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
Formula:	C17 H16 N2 O3
Formal charge:	0
Formula weight:	296.321 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[3-(4-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits	2.0.7	4-[3-(4-hydroxyphenyl)propylamino]isoindole-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CCNc2cccc1C(=O)NC(c12)=O)c3ccc(cc3)O
InChI	InChI	1.03	InChI=1S/C17H16N2O3/c20-12-8-6-11(7-9-12)3-2-10-18-14-5-1-4-13-15(14)17(22)19-16(13)21/h1,4-9,18,20H,2-3,10H2,(H,19,21,22)
InChIKey	InChI	1.03	ZVCRTIXCBWXHPP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)cc1
SMILES	CACTVS	3.385	Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)NCCCc3ccc(cc3)O)C(=O)NC2=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)NCCCc3ccc(cc3)O)C(=O)NC2=O

224004

数据于2024-08-21公开中

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