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BioLiP

PDB CCD ID: WXY
Number of entries in BioLiP: 1
Chemical formula: C16 H20 N4 O
InChI: InChI=1S/C16H20N4O/c21-15(13-12-5-9-17-14(12)19-11-18-13)20-10-4-8-16(20)6-2-1-3-7-16/h5,9,11H,1-4,6-8,10H2,(H,17,18,19)
InChIKey: VQJWUFYETGKQGL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(N1CCCC12CCCCC2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)C(=O)N3CCCC34CCCCC4
ACDLabs 12.01C4CCC3(CCCN3C(c2c1c(ncc1)ncn2)=O)CC4
Name:(1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
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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