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BioLiP

PDB CCD ID: BKJ
Number of entries in BioLiP: 1
Chemical formula: C26 H28 N6 O2
InChI: InChI=1S/C26H28N6O2/c1-17(33)31-9-6-25-23(16-31)26(29-32(25)20-7-10-34-11-8-20)21-5-3-4-18-12-24(27-14-22(18)21)19-13-28-30(2)15-19/h3-5,12-15,20H,6-11,16H2,1-2H3
InChIKey: RPDQYBNAJDAGIK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C6CC(n5c1CCN(C(C)=O)Cc1c(c2cccc3c2cnc(c3)c4cnn(c4)C)n5)CCO6
CACTVS 3.385Cn1cc(cn1)c2cc3cccc(c3cn2)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2c(c(nn2C3CCOCC3)c4cccc5c4cnc(c5)c6cnn(c6)C)C1
Name:1-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
ChEMBL: CHEMBL4203082
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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