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BioLiP

PDB CCD ID: 17J
Number of entries in BioLiP: 2
Chemical formula: C18 H18 N6 O S
InChI: InChI=1S/C18H18N6OS/c25-17(20-15-7-4-8-19-13-15)23-9-11-24(12-10-23)18-21-16(22-26-18)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,20,25)
InChIKey: RCAFZHFLIBYWGO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2nc(sn2)N3CCN(CC3)C(=O)Nc4cccnc4
CACTVS 3.370O=C(Nc1cccnc1)N2CCN(CC2)c3snc(n3)c4ccccc4
ACDLabs 12.01O=C(Nc1cccnc1)N4CCN(c2nc(ns2)c3ccccc3)CC4
Name:4-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(pyridin-3-yl)piperazine-1-carboxamide
ChEMBL: CHEMBL513553
ZINC: ZINC000035791852
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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