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BioLiP

PDB CCD ID: 3O8
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N3 O5
InChI: 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: NBSLQRRHRCDIHJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c2c(c1N)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO
CACTVS 3.385Nc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
ACDLabs 12.01O=C2c1c(c(NCCNCCO)ccc1N)C(=O)c3c2c(O)ccc3O
Name:1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione
ChEMBL: CHEMBL574167
ZINC: ZINC000039471307
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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