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BioLiP

PDB CCD ID: ZPL
Number of entries in BioLiP: 1
Chemical formula: C17 H22 N4 O2 S2
InChI: InChI=1S/C17H22N4O2S2/c1-12-13(2)25-15(19-12)5-6-18-17(23)21-9-7-20(8-10-21)16(22)14-4-3-11-24-14/h3-4,11H,5-10H2,1-2H3,(H,18,23)
InChIKey: CIRZRFXLJYMKSE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cccs1)N1CCN(CC1)C(=O)NCCc1nc(C)c(C)s1
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)CCNC(=O)N2CCN(CC2)C(=O)c3cccs3)C
CACTVS 3.385Cc1sc(CCNC(=O)N2CCN(CC2)C(=O)c3sccc3)nc1C
Name:N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
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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