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BioLiP

PDB CCD ID: QHM
Number of entries in BioLiP: 3
Chemical formula: C20 H24 N2 O2 S
InChI: InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
InChIKey: MFZWMTSUNYWVBU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)CCNc1ccc(c2c1C(=O)c3ccccc3S2)CO
ACDLabs 12.01N(CCN(CC)CC)c2c3C(c1ccccc1Sc3c(cc2)CO)=O
CACTVS 3.385CCN(CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12
Name:hycanthone;
1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one
ChEMBL: CHEMBL22077
DrugBank: DB14061
ZINC: ZINC000003830916
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).
  • 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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