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BioLiP Library

PDB CCD ID: 7PY
Number of entries in BioLiP: 2
Chemical formula: C20 H19 N5 O3
InChI: InChI=1S/C20H19N5O3/c1-26-15-10-14(11-16(27-2)18(15)28-3)23-20-22-12-13-7-9-25(19(13)24-20)17-6-4-5-8-21-17/h4-12H,1-3H3,(H,22,23,24)
InChIKey: YENZSPIOXMNEFF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc(Nc2ncc3ccn(c4ccccn4)c3n2)cc(OC)c1OC
ACDLabs 10.04n1cc3c(nc1Nc2cc(OC)c(OC)c(OC)c2)n(cc3)c4ncccc4
OpenEye OEToolkits 1.5.0COc1cc(cc(c1OC)OC)Nc2ncc3ccn(c3n2)c4ccccn4
Name:7-PYRIDIN-2-YL-N-(3,4,5-TRIMETHOXYPHENYL)-7H-PYRROLO[2,3-D]PYRIMIDIN-2-AMINE
ChEMBL: CHEMBL205098
DrugBank: DB07248
ZINC: ZINC000016051981
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)(download the PDF file).
  • 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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