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BioLiP

PDB CCD ID: ZOT
Number of entries in BioLiP: 2
Chemical formula: C18 H18 Cl N O S
InChI: InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
InChIKey: HDOZVRUNCMBHFH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)CCOC1=Cc2ccccc2Sc3c1cc(cc3)Cl
CACTVS 3.385CN(C)CCOC1=Cc2ccccc2Sc3ccc(Cl)cc13
Name:2-(3-chloranylbenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethyl-ethanamine
ChEMBL: CHEMBL285802
DrugBank: DB09225
ZINC: ZINC000000002264
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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