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Summary Geometry Related PDB entries

3OK

Summary

Name:	1,4-bis[(2-aminoethyl)amino]-5,8-dihydroxyanthracene-9,10-dione
Formula:	C18 H20 N4 O4
Formal charge:	0
Formula weight:	356.376 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1,4-bis[(2-aminoethyl)amino]-5,8-dihydroxyanthracene-9,10-dione
OpenEye OEToolkits	1.7.6	1,4-bis(2-azanylethylamino)-5,8-bis(oxidanyl)anthracene-9,10-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2c1c(c(NCCN)ccc1NCCN)C(=O)c3c2c(O)ccc3O
InChI	InChI	1.03	InChI=1S/C18H20N4O4/c19-5-7-21-9-1-2-10(22-8-6-20)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,21-24H,5-8,19-20H2
InChIKey	InChI	1.03	CLVFWRBVFBUDQU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NCCNc1ccc(NCCN)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
SMILES	CACTVS	3.385	NCCNc1ccc(NCCN)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c2c(c1NCCN)C(=O)c3c(ccc(c3C2=O)O)O)NCCN
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c2c(c1NCCN)C(=O)c3c(ccc(c3C2=O)O)O)NCCN

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