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BioLiP

PDB CCD ID: 50F
Number of entries in BioLiP: 1
Chemical formula: C22 H28 N6 O
InChI: InChI=1S/C22H28N6O/c23-13-16-5-8-24-21(11-16)25-22-12-20(28(26-22)18-3-1-2-4-18)17-6-9-27(10-7-17)19-14-29-15-19/h5,8,11-12,17-19H,1-4,6-7,9-10,14-15H2,(H,24,25,26)
InChIKey: GMTAOJMPNXLKJI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N#Cc1ccnc(Nc2cc(C3CCN(CC3)C4COC4)n(n2)C5CCCC5)c1
OpenEye OEToolkits 1.9.2c1cnc(cc1C#N)Nc2cc(n(n2)C3CCCC3)C4CCN(CC4)C5COC5
Name:2-[[1-cyclopentyl-5-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-3-yl]amino]pyridine-4-carbonitrile
ChEMBL: CHEMBL3629013
ZINC: ZINC000263620468
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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