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BioLiP

PDB CCD ID: 8QB
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N5 O2
InChI: InChI=1S/C16H19N5O2/c22-15-14-9-11(10-21(14)6-5-17-15)13-1-4-18-16(20-13)19-12-2-7-23-8-3-12/h1,4,9-10,12H,2-3,5-8H2,(H,17,22)(H,18,19,20)
InChIKey: XDGNKNAACCOKKA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cnc(nc1c2cc3n(c2)CCNC3=O)NC4CCOCC4
CACTVS 3.385O=C1NCCn2cc(cc12)c3ccnc(NC4CCOCC4)n3
Name:7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one
ChEMBL: CHEMBL4072622
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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