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BioLiP

PDB CCD ID: 1AJ
Number of entries in BioLiP: 1
Chemical formula: C11 H11 N3 O S
InChI: InChI=1S/C11H11N3OS/c15-11(14-5-3-12-8-14)13-4-1-10-9(7-13)2-6-16-10/h2-3,5-6,8H,1,4,7H2
InChIKey: APSNVRPXZYEUPY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C(N1CCc2sccc2C1)n3ccnc3
OpenEye OEToolkits 1.7.6c1csc2c1CN(CC2)C(=O)n3ccnc3
ACDLabs 12.01O=C(N2CCc1sccc1C2)n3ccnc3
Name:6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl(1H-imidazol-1-yl)methanone
ZINC: ZINC000032891633
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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