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BioLiP

PDB CCD ID: QXY
Number of entries in BioLiP: 2
Chemical formula: C19 H26 N4 O
InChI: InChI=1S/C19H26N4O/c1-4-21-9-11-22(12-10-21)19(24)18-7-5-17(6-8-18)14-23-16(3)13-15(2)20-23/h5-8,13H,4,9-12,14H2,1-3H3
InChIKey: XFIDMUXINICVOV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1CCN(CC1)C(=O)c2ccc(cc2)Cn3c(cc(n3)C)C
ACDLabs 12.01C1CN(CCN1C(c2ccc(cc2)Cn3c(cc(n3)C)C)=O)CC
CACTVS 3.385CCN1CCN(CC1)C(=O)c2ccc(Cn3nc(C)cc3C)cc2
Name:{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}(4-ethylpiperazin-1-yl)methanone
ZINC: ZINC000061637952
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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