SEQ2FUN

BioLiP

PDB CCD ID: 9SV
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)C2=C(Sc3ccccc3)C(=O)c4ccccc4C2=O
ACDLabs 12.01C1N(CCN(C1)C2=C(C(c3ccccc3C2=O)=O)Sc4ccccc4)C
OpenEye OEToolkits 2.0.6CN1CCN(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).