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BioLiP

PDB CCD ID: R5Y
Number of entries in BioLiP: 2
Chemical formula: C24 H27 N7
InChI: InChI=1S/C24H27N7/c1-2-3-14-31-16-19(15-27-31)22-21-10-13-26-23(21)30-24(29-22)28-20-6-4-17(5-7-20)18-8-11-25-12-9-18/h2,4-7,10,13,15-16,18,25H,1,3,8-9,11-12,14H2,(H2,26,28,29,30)
InChIKey: OZUDWDBQZJPKOG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C=CCCn1cc(cn1)c2c3cc[nH]c3nc(n2)Nc4ccc(cc4)C5CCNCC5
CACTVS 3.385C=CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C4CCNCC4)nc5[nH]ccc25
ACDLabs 12.01c2c(ccc(C1CCNCC1)c2)Nc5nc(c3cn(CC\C=C)nc3)c4ccnc4n5
Name:4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
ChEMBL: CHEMBL4745155
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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