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BioLiP

PDB CCD ID: G0U
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N7 O2
InChI: InChI=1S/C24H27N7O2/c1-33-19-11-17(31-10-4-7-20(31)32)8-9-18(19)28-24-29-22(26-13-15-5-2-3-6-15)21-16(12-25)14-27-23(21)30-24/h8-9,11,14-15H,2-7,10,13H2,1H3,(H3,26,27,28,29,30)
InChIKey: HNTNJDLDWXMVRF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NCC4CCCC4)N5CCCC5=O
CACTVS 3.385COc1cc(ccc1Nc2nc(NCC3CCCC3)c4c([nH]cc4C#N)n2)N5CCCC5=O
Name:4-(cyclopentylmethylamino)-2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBL: CHEMBL5079244
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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