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BioLiP

PDB CCD ID: QNI
Number of entries in BioLiP: 1
Chemical formula: C14 H20 N6
InChI: InChI=1S/C14H20N6/c1-2-14(3-5-15-6-4-14)8-20(7-1)13-11-12(17-9-16-11)18-10-19-13/h9-10,15H,1-8H2,(H,16,17,18,19)
InChIKey: NQWBGODZSPAAMM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n4c1c(ncnc1N3CCCC2(CCNCC2)C3)nc4
OpenEye OEToolkits 1.9.2c1[nH]c2c(n1)c(ncn2)N3CCCC4(C3)CCNCC4
CACTVS 3.385C1CN(CC2(C1)CCNCC2)c3ncnc4[nH]cnc34
Name:6-(2,9-DIAZASPIRO[5.5]UNDECAN-2-YL)-9H-PURINE
ChEMBL: CHEMBL2420913
ZINC: ZINC000095920629
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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