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Summary Geometry Related PDB entries

3OA

Summary

Name:	1,4-dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}anthracene-9,10-dione
Formula:	C22 H26 N2 O8
Formal charge:	0
Formula weight:	446.45 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1,4-dihydroxy-5,8-bis{[2-(2-hydroxyethoxy)ethyl]amino}anthracene-9,10-dione
OpenEye OEToolkits	1.7.6	1,4-bis[2-(2-hydroxyethyloxy)ethylamino]-5,8-bis(oxidanyl)anthracene-9,10-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2c1c(c(NCCOCCO)ccc1NCCOCCO)C(=O)c3c2c(O)ccc3O
InChI	InChI	1.03	InChI=1S/C22H26N2O8/c25-7-11-31-9-5-23-13-1-2-14(24-6-10-32-12-8-26)18-17(13)21(29)19-15(27)3-4-16(28)20(19)22(18)30/h1-4,23-28H,5-12H2
InChIKey	InChI	1.03	PMHSWCVRSMQFMZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCOCCNc1ccc(NCCOCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
SMILES	CACTVS	3.385	OCCOCCNc1ccc(NCCOCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c2c(c1NCCOCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCOCCO
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c2c(c1NCCOCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCOCCO

223532

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