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BioLiP

PDB CCD ID: QWI
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N6
InChI: InChI=1S/C20H24N6/c1-2-4-15(5-3-1)16-6-9-25-20(12-16)7-10-26(11-8-20)19-17-18(22-13-21-17)23-14-24-19/h1-5,13-14,16,25H,6-12H2,(H,21,22,23,24)/t16-/m1/s1
InChIKey: BBLBYIXSHRFYPM-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2CCNC3(C2)CCN(CC3)c4c5c([nH]cn5)ncn4
ACDLabs 12.01n5c1c(ncnc1N4CCC3(NCCC(c2ccccc2)C3)CC4)nc5
CACTVS 3.385C1C[C@H](CC2(CCN(CC2)c3ncnc4[nH]cnc34)N1)c5ccccc5
CACTVS 3.385C1C[CH](CC2(CCN(CC2)c3ncnc4[nH]cnc34)N1)c5ccccc5
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@@H]2CCNC3(C2)CCN(CC3)c4c5c([nH]cn5)ncn4
Name:6-(4-PHENYL-1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE
ZINC: ZINC000095920828
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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