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BioLiP

PDB CCD ID: B4A
Number of entries in BioLiP: 6
Chemical formula: C25 H26 N8 O2 S2
InChI: InChI=1S/C25H26N8O2S2/c34-20(15-17-7-3-1-4-8-17)27-23-30-29-22(36-23)26-19-11-13-33(14-12-19)25-32-31-24(37-25)28-21(35)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,29)(H,27,30,34)(H,28,31,35)
InChIKey: MRYCNTHLPRENBA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(C(Cc1ccccc1)=O)c5nnc(NC2CCN(CC2)c3sc(nn3)NC(=O)Cc4ccccc4)s5
CACTVS 3.385O=C(Cc1ccccc1)Nc2sc(NC3CCN(CC3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)Cc5ccccc5
Name:2-phenyl-N-{5-[4-({5-[(phenylacetyl)amino]-1,3,4-thiadiazol-2-yl}amino)piperidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide
ChEMBL: CHEMBL3770617
ZINC: ZINC000653714978
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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