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BioLiP

PDB CCD ID: ZJW
Number of entries in BioLiP: 1
Chemical formula: C17 H24 N6 O2 S
InChI: InChI=1S/C17H24N6O2S/c1-3-15-20-19-12-23(15)7-6-18-17(25)22-10-8-21(9-11-22)16(24)14-5-4-13(2)26-14/h4-5,12H,3,6-11H2,1-2H3,(H,18,25)
InChIKey: NDWRURYPGARNEW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1nncn1CCNC(=O)N2CCN(CC2)C(=O)c3ccc(s3)C
ACDLabs 12.01Cc1ccc(s1)C(=O)N1CCN(CC1)C(=O)NCCn1cnnc1CC
CACTVS 3.385CCc1nncn1CCNC(=O)N2CCN(CC2)C(=O)c3sc(C)cc3
Name:N-[2-(3-ethyl-4H-1,2,4-triazol-4-yl)ethyl]-4-(5-methylthiophene-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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