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BioLiP

PDB CCD ID: R5S
Number of entries in BioLiP: 2
Chemical formula: C23 H26 N8
InChI: InChI=1S/C23H26N8/c24-9-1-13-31-15-18(14-27-31)21-20-8-12-26-22(20)30-23(29-21)28-19-4-2-16(3-5-19)17-6-10-25-11-7-17/h2-5,14-15,17,25H,1,6-8,10-13H2,(H2,26,28,29,30)
InChIKey: LADBWLAFXFHONI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N#CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C4CCNCC4)nc5NCCc25
ACDLabs 12.01N(c2ccc(C1CCNCC1)cc2)c5nc3NCCc3c(c4cnn(CCC#N)c4)n5
OpenEye OEToolkits 2.0.7c1cc(ccc1C2CCNCC2)Nc3nc(c4c(n3)NCC4)c5cnn(c5)CCC#N
Name:3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
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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