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BioLiP

PDB CCD ID: U0Y
Number of entries in BioLiP: 1
Chemical formula: C14 H18 N2 O2
InChI: InChI=1S/C14H18N2O2/c1-11-3-5-13(6-4-11)14(18)16-9-7-15(8-10-16)12(2)17/h3-6H,7-10H2,1-2H3
InChIKey: DRKSMECTOWRXKP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C
CACTVS 3.385CC(=O)N1CCN(CC1)C(=O)c2ccc(C)cc2
ACDLabs 12.01N2(CCN(C(c1ccc(cc1)C)=O)CC2)C(C)=O
Name:1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one
ChEMBL: CHEMBL4583025
ZINC: ZINC000016291906
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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