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BioLiP

PDB CCD ID: 41F
Number of entries in BioLiP: 4
Chemical formula: C17 H17 N5 O S
InChI: InChI=1S/C17H17N5OS/c23-17(18-13-6-7-16-15(12-13)19-20-24-16)22-10-8-21(9-11-22)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,18,23)
InChIKey: FFLVDHOMQBCRBY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Nc1ccc2snnc2c1)N3CCN(CC3)c4ccccc4
ACDLabs 12.01O=C(N2CCN(c1ccccc1)CC2)Nc3cc4nnsc4cc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)N2CCN(CC2)C(=O)Nc3ccc4c(c3)nns4
Name:N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide
ChEMBL: CHEMBL1455653
ZINC: ZINC000000270072
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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