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BioLiP

PDB CCD ID: X0U
Number of entries in BioLiP: 1
Chemical formula: C9 H8 N2 O2 S
InChI: InChI=1S/C9H8N2O2S/c10-9-11-5-3-6-7(4-8(5)14-9)13-2-1-12-6/h3-4H,1-2H2,(H2,10,11)
InChIKey: IURPFIBKOPUBIT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Nc1sc2cc3OCCOc3cc2n1
OpenEye OEToolkits 1.6.1c1c2c(cc3c1OCCO3)sc(n2)N
ACDLabs 10.04O2c3cc1sc(nc1cc3OCC2)N
Name:6,7-DIHYDRO[1,4]DIOXINO[2,3-F][1,3]BENZOTHIAZOL-2-AMINE
ChEMBL: CHEMBL1236743
ZINC: ZINC000000254825
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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