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BioLiP

PDB CCD ID: WZP
Number of entries in BioLiP: 2
Chemical formula: C11 H22 N2 O
InChI: InChI=1S/C11H22N2O/c1-9(2)11(14)13-7-5-12(6-8-13)10(3)4/h9-10H,5-8H2,1-4H3
InChIKey: PVZWQFPZWARZQU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1CN(C(C(C)C)=O)CCN1C(C)C
CACTVS 3.385CC(C)N1CCN(CC1)C(=O)C(C)C
OpenEye OEToolkits 2.0.7CC(C)C(=O)N1CCN(CC1)C(C)C
Name:2-methyl-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one
ZINC: ZINC000065539364
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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