BioLiP

PDB

BioLiP

PDB CCD ID:

9SV

Number of entries in BioLiP:

Chemical formula:

C21 H20 N2 O2 S

InChI:

InChI=1S/C21H20N2O2S/c1-22-11-13-23(14-12-22)18-19(24)16-9-5-6-10-17(16)20(25)21(18)26-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3

InChIKey:

MJTBKNZEOWNOFN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)C2=C(Sc3ccccc3)C(=O)c4ccccc4C2=O
ACDLabs 12.01	C1N(CCN(C1)C2=C(C(c3ccccc3C2=O)=O)Sc4ccccc4)C
OpenEye OEToolkits 2.0.6	CN1CCN(CC1)C2=C(C(=O)c3ccccc3C2=O)Sc4ccccc4

Name:

2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione;
BOUND FORM

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).