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BioLiP Library

PDB CCD ID: ZJR
Number of entries in BioLiP: 1
Chemical formula: C13 H15 N3 O3
InChI: InChI=1S/C13H15N3O3/c1-2-5-14-13(18)16-8-6-15(7-9-16)12(17)11-4-3-10-19-11/h1,3-4,10H,5-9H2,(H,14,18)
InChIKey: UBZBLIGDRVMKLZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C#CCNC(=O)N1CCN(CC1)C(=O)c2ccco2
CACTVS 3.385O=C(NCC#C)N1CCN(CC1)C(=O)c2occc2
ACDLabs 12.01O=C(N1CCN(CC1)C(=O)NCC#C)c1ccco1
Name:4-(furan-2-carbonyl)-N-(prop-2-yn-1-yl)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)(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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