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BioLiP

PDB CCD ID: 738
Number of entries in BioLiP: 1
Chemical formula: C16 H13 F N2 O S
InChI: InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)
InChIKey: YVYPYORTKAIUGJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F
ACDLabs 10.04Fc1ccccc1C(=O)Nc2sc3c(c2C#N)CCCC3
CACTVS 3.341Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N
Name:N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide
ChEMBL: CHEMBL234838
DrugBank: DB07217
ZINC: ZINC000000244028
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)(download the PDF file).
  • 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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