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BioLiP

PDB CCD ID: G5C
Number of entries in BioLiP: 1
Chemical formula: C19 H19 N7 O2
InChI: InChI=1S/C19H19N7O2/c1-21-17-16-11(9-20)10-22-18(16)25-19(24-17)23-13-6-5-12(8-14(13)28-2)26-7-3-4-15(26)27/h5-6,8,10H,3-4,7H2,1-2H3,(H3,21,22,23,24,25)
InChIKey: MOBTUTZGYGGLCO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1c2c(c[nH]c2nc(n1)Nc3ccc(cc3OC)N4CCCC4=O)C#N
CACTVS 3.385CNc1nc(Nc2ccc(cc2OC)N3CCCC3=O)nc4[nH]cc(C#N)c14
Name:2-[[2-methoxy-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]amino]-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
ChEMBL: CHEMBL5092259
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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