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BioLiP

PDB CCD ID: 19Y
Number of entries in BioLiP: 10
Chemical formula: C15 H14 N4 O2 S
InChI: InChI=1S/C15H14N4O2S/c1-3-11-10(8-20)12-13(17-11)18-15(19-14(12)21-2)22-9-5-4-6-16-7-9/h4-8H,3H2,1-2H3,(H,17,18,19)
InChIKey: LEMXQPJEGCAOFY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=Cc3c1c(nc(nc1OC)Sc2cccnc2)nc3CC
OpenEye OEToolkits 1.7.6CCc1c(c2c([nH]1)nc(nc2OC)Sc3cccnc3)C=O
CACTVS 3.370CCc1[nH]c2nc(Sc3cccnc3)nc(OC)c2c1C=O
Name:6-ethyl-4-methoxy-2-(pyridin-3-ylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
ChEMBL: CHEMBL2331853
ZINC: ZINC000095588400
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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