BioLiP

PDB

BioLiP

PDB CCD ID:

QHM

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(CC)CCNc1ccc(c2c1C(=O)c3ccccc3S2)CO
ACDLabs 12.01	N(CCN(CC)CC)c2c3C(c1ccccc1Sc3c(cc2)CO)=O
CACTVS 3.385	CCN(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, 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).