SEQ2FUN

BioLiP

PDB CCD ID: 89F
Number of entries in BioLiP: 5
Chemical formula: C20 H24 N2 S2
InChI: InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/t18-/m0/s1
InChIKey: RLJFTICUTYVZDG-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1ccc2Sc3ccccc3C[C@H](N4CCN(C)CC4)c2c1
CACTVS 3.385CSc1ccc2Sc3ccccc3C[CH](N4CCN(C)CC4)c2c1
OpenEye OEToolkits 2.0.6CN1CCN(CC1)C2Cc3ccccc3Sc4c2cc(cc4)SC
OpenEye OEToolkits 2.0.6CN1CCN(CC1)[C@H]2Cc3ccccc3Sc4c2cc(cc4)SC
Name:1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine;
Methiothepin;
Metitepine
ChEMBL: CHEMBL428892
ZINC: ZINC000019362650
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).