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Summary Geometry Related PDB entries

KT4

Summary

Name:	4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
Formula:	C17 H16 N2 O4
Formal charge:	0
Formula weight:	312.32 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[3-(2,4-dihydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits	2.0.7	4-[3-[2,4-bis(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)NCCCc3ccc(cc3O)O
InChI	InChI	1.03	InChI=1S/C17H16N2O4/c20-11-7-6-10(14(21)9-11)3-2-8-18-13-5-1-4-12-15(13)17(23)19-16(12)22/h1,4-7,9,18,20-21H,2-3,8H2,(H,19,22,23)
InChIKey	InChI	1.03	VXZFLUMBYFLMPU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)c(O)c1
SMILES	CACTVS	3.385	Oc1ccc(CCCNc2cccc3C(=O)NC(=O)c23)c(O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC2=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC2=O

222624

数据于2024-07-17公开中

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