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Summary Geometry Related PDB entries

3O8

Summary

Name:	1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione
Formula:	C18 H19 N3 O5
Formal charge:	0
Formula weight:	357.361 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2c1c(c(NCCNCCO)ccc1N)C(=O)c3c2c(O)ccc3O
InChI	InChI	1.03	InChI=1S/C18H19N3O5/c19-9-1-2-10(21-6-5-20-7-8-22)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,20-24H,5-8,19H2
InChIKey	InChI	1.03	NBSLQRRHRCDIHJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
SMILES	CACTVS	3.385	Nc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c2c(c1N)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c2c(c1N)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO

222624

数据于2024-07-17公开中

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