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BioLiP

PDB CCD ID: 6BE
Number of entries in BioLiP: 1
Chemical formula: C23 H29 N5 O
InChI: InChI=1S/C23H29N5O/c1-18(2)17-29-23-15-24-9-8-22(23)19-14-25-28(16-19)21-6-4-20(5-7-21)27-12-10-26(3)11-13-27/h4-9,14-16,18H,10-13,17H2,1-3H3
InChIKey: SYZOJQFDCIIANZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(C)CC4
ACDLabs 12.01c1ncc(OCC(C)C)c(c1)c2cn(nc2)c3ccc(cc3)N4CCN(CC4)C
OpenEye OEToolkits 2.0.4CC(C)COc1cnccc1c2cnn(c2)c3ccc(cc3)N4CCN(CC4)C
Name:1-methyl-4-(4-{4-[3-(2-methylpropoxy)pyridin-4-yl]-1H-pyrazol-1-yl}phenyl)piperazine
ChEMBL: CHEMBL3823918
ZINC: ZINC000584904850
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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