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BioLiP

PDB CCD ID: K3D
Number of entries in BioLiP: 8
Chemical formula: C9 H17 N3 O2
InChI: InChI=1S/C9H17N3O2/c1-3-10-9(14)12-6-4-11(5-7-12)8(2)13/h3-7H2,1-2H3,(H,10,14)
InChIKey: DXJHUMXFQJQTMZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N1(CCN(CC1)C(=O)C)C(NCC)=O
CACTVS 3.385CCNC(=O)N1CCN(CC1)C(C)=O
OpenEye OEToolkits 2.0.6CCNC(=O)N1CCN(CC1)C(=O)C
Name:4-acetyl-N-ethylpiperazine-1-carboxamide
ZINC: ZINC000000334965
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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