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BioLiP

PDB CCD ID: I5I
Number of entries in BioLiP: 6
Chemical formula: C12 H9 N3 O S
InChI: InChI=1S/C12H9N3OS/c17-7-15-9-1-2-10-8(5-9)6-11(16-10)12-13-3-4-14-12/h1-2,5-6H,3-4H2,(H,13,14)
InChIKey: RUDBUHTXVGVWTA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc2c(cc1N=C=S)cc(o2)C3=NCCN3
ACDLabs 12.01S=C=N\c3cc1c(oc(c1)C2=NCCN2)cc3
CACTVS 3.370S=C=Nc1ccc2oc(cc2c1)C3=NCCN3
Name:2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole;
2-(imidazolin-2-yl)-5-isothiocyanatobenzofuran
ChEMBL: CHEMBL1256146
ZINC: ZINC000000025670
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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