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Summary Geometry Related PDB entries

UJS

Summary

Name:	(4-hydroxy-1,3-phenylene)bis[(2H-isoindol-2-yl)methanone]
Formula:	C24 H16 N2 O3
Formal charge:	0
Formula weight:	380.395 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4-hydroxy-1,3-phenylene)bis[(2H-isoindol-2-yl)methanone]
OpenEye OEToolkits	2.0.7	isoindol-2-yl-(3-isoindol-2-ylcarbonyl-4-oxidanyl-phenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(c(ccc(C(=O)n1cc2c(c1)cccc2)c3)O)C(=O)n4cc5c(c4)cccc5
InChI	InChI	1.03	InChI=1S/C24H16N2O3/c27-22-10-9-16(23(28)25-12-17-5-1-2-6-18(17)13-25)11-21(22)24(29)26-14-19-7-3-4-8-20(19)15-26/h1-15,27H
InChIKey	InChI	1.03	FQSLQNAXZJFWRX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1C(=O)n2cc3ccccc3c2)C(=O)n4cc5ccccc5c4
SMILES	CACTVS	3.385	Oc1ccc(cc1C(=O)n2cc3ccccc3c2)C(=O)n4cc5ccccc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2cn(cc2c1)C(=O)c3ccc(c(c3)C(=O)n4cc5ccccc5c4)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2cn(cc2c1)C(=O)c3ccc(c(c3)C(=O)n4cc5ccccc5c4)O

222415

数据于2024-07-10公开中

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