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BioLiP Library

PDB CCD ID: W5G
Number of entries in BioLiP: 1
Chemical formula: C13 H16 N4
InChI: InChI=1S/C13H16N4/c1-3-13(4-5-13)8-17(7-1)12-10-2-6-14-11(10)15-9-16-12/h2,6,9H,1,3-5,7-8H2,(H,14,15,16)
InChIKey: GGTHBUVHAUVHID-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n2c1nccc1c(nc2)N4CCCC3(CC3)C4
CACTVS 3.385C1CN(CC2(C1)CC2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCCC4(C3)CC4
Name:4-(5-azaspiro[2.5]octan-5-yl)-7H-pyrrolo[2,3-d]pyrimidine
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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