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BioLiP

PDB CCD ID: W7Y
Number of entries in BioLiP: 1
Chemical formula: C14 H18 N4
InChI: InChI=1S/C14H18N4/c1-3-10(4-1)12-5-2-8-18(12)14-11-6-7-15-13(11)16-9-17-14/h6-7,9-10,12H,1-5,8H2,(H,15,16,17)/t12-/m1/s1
InChIKey: BDDRHCCHCFMOJZ-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCC[C@@H]3C4CCC4
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCCC3C4CCC4
CACTVS 3.385C1CC(C1)[C@H]2CCCN2c3ncnc4[nH]ccc34
CACTVS 3.385C1CC(C1)[CH]2CCCN2c3ncnc4[nH]ccc34
ACDLabs 12.01c1(ncnc2nccc12)N4C(C3CCC3)CCC4
Name:4-[(2R)-2-cyclobutylpyrrolidin-1-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).
  • 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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