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BioLiP

PDB CCD ID: FZO
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N7 O3
InChI: InChI=1S/C23H25N7O3/c1-32-18-11-16(30-8-2-3-19(30)31)4-5-17(18)27-23-28-21-20(14(12-24)13-25-21)22(29-23)26-15-6-9-33-10-7-15/h4-5,11,13,15H,2-3,6-10H2,1H3,(H3,25,26,27,28,29)
InChIKey: GWQWEYUZUSIHAO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1Nc2nc3[nH]cc(C#N)c3c(NC4CCOCC4)n2)N5CCCC5=O
OpenEye OEToolkits 2.0.7COc1cc(ccc1Nc2nc3c(c(c[nH]3)C#N)c(n2)NC4CCOCC4)N5CCCC5=O
Name:2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBL: CHEMBL5088755
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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