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BioLiP

PDB CCD ID: JDD
Number of entries in BioLiP: 1
Chemical formula: C24 H28 N6 O2
InChI: InChI=1S/C24H28N6O2/c1-25-23(31)18-29(20-10-15-28(16-11-20)22-5-2-3-12-26-22)24(32)17-19-6-8-21(9-7-19)30-14-4-13-27-30/h2-9,12-14,20H,10-11,15-18H2,1H3,(H,25,31)
InChIKey: YEXLLXYWKQMRML-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		CNC(=O)CN(C1CCN(CC1)c2ccccn2)C(=O)Cc3ccc(cc3)n4cccn4
Name:N-[2-(methylamino)-2-oxidanylidene-ethyl]-2-(4-pyrazol-1-ylphenyl)-N-(1-pyridin-2-ylpiperidin-4-yl)ethanamide
ChEMBL: CHEMBL4163218
ZINC: ZINC000584905575
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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