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BioLiP

PDB CCD ID: QAM
Number of entries in BioLiP: 4
Chemical formula: C17 H19 N7 O2 S2
InChI: InChI=1S/C17H19N7O2S2/c18-14-20-22-16(27-14)24-8-6-12(7-9-24)26-17-23-21-15(28-17)19-13(25)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,18,20)(H,19,21,25)
InChIKey: KOUAUIYDHAPKFX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1sc(nn1)N2CCC(CC2)Oc3sc(NC(=O)Cc4ccccc4)nn3
OpenEye OEToolkits 2.0.7c1ccc(cc1)CC(=O)Nc2nnc(s2)OC3CCN(CC3)c4nnc(s4)N
ACDLabs 12.01N(c3sc(OC1CCN(CC1)c2sc(N)nn2)nn3)C(Cc4ccccc4)=O
Name:N-(5-{[1-(5-amino-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy}-1,3,4-thiadiazol-2-yl)-2-phenylacetamide
ChEMBL: CHEMBL3769551
ZINC: ZINC000653702271
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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