SEQ2FUN

BioLiP

PDB CCD ID: ASW
Number of entries in BioLiP: 11
Chemical formula: C21 H19 N3 O3 S
InChI: InChI=1S/C21H19N3O3S/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21/h3-13,24H,1-2H3,(H,22,23)
InChIKey: XCPGHVQEEXUHNC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1ccc(c(OC)c1)Nc2c4c(nc3c2cccc3)cccc4)C
CACTVS 3.370COc1cc(N[S](C)(=O)=O)ccc1Nc2c3ccccc3nc4ccccc24
OpenEye OEToolkits 1.7.6COc1cc(ccc1Nc2c3ccccc3nc4c2cccc4)NS(=O)(=O)C
Name:N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;
Amsacrine
ChEMBL: CHEMBL43
DrugBank: DB00276
ZINC: ZINC000003812923
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • 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).