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Summary Geometry Related PDB entries

VXV

Summary

Name:	4-{[3-(3-chloro-5-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
Formula:	C17 H15 Cl N2 O3
Formal charge:	0
Formula weight:	330.766 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[3-(3-chloro-5-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits	2.0.7	4-[3-(3-chloranyl-5-oxidanyl-phenyl)propylamino]isoindole-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(=O)c2c(C(N1)=O)c(ccc2)NCCCc3cc(cc(c3)O)Cl
InChI	InChI	1.03	InChI=1S/C17H15ClN2O3/c18-11-7-10(8-12(21)9-11)3-2-6-19-14-5-1-4-13-15(14)17(23)20-16(13)22/h1,4-5,7-9,19,21H,2-3,6H2,(H,20,22,23)
InChIKey	InChI	1.03	BCBHSHIOMUVWNJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cc(Cl)cc(CCCNc2cccc3C(=O)NC(=O)c23)c1
SMILES	CACTVS	3.385	Oc1cc(Cl)cc(CCCNc2cccc3C(=O)NC(=O)c23)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)NCCCc3cc(cc(c3)Cl)O)C(=O)NC2=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)NCCCc3cc(cc(c3)Cl)O)C(=O)NC2=O

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