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BioLiP

PDB CCD ID: W5D
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N4 O
InChI: InChI=1S/C13H18N4O/c1-2-6-17(7-9-18-8-3-1)13-11-4-5-14-12(11)15-10-16-13/h4-5,10H,1-3,6-9H2,(H,14,15,16)
InChIKey: UZDOXWRWKJXTPZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCCCCOCC3
ACDLabs 12.01c2(c1ccnc1ncn2)N3CCOCCCCC3
CACTVS 3.385C1CCOCCN(CC1)c2ncnc3[nH]ccc23
Name:4-(1,4-oxazonan-4-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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