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BioLiP

PDB CCD ID: 61Y
Number of entries in BioLiP: 1
Chemical formula: C16 H15 N7
InChI: InChI=1S/C16H15N7/c1-2-11-4-14(23-16(17)22-11)13-8-19-15-12(13)3-9(5-18-15)10-6-20-21-7-10/h3-8H,2H2,1H3,(H,18,19)(H,20,21)(H2,17,22,23)
InChIKey: IVPOFDCEHKLJIL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1cc(nc(N)n1)c2c[nH]c3ncc(cc23)c4c[nH]nc4
ACDLabs 12.01c3(cnc2ncc(c1nc(N)nc(c1)CC)c2c3)c4cnnc4
OpenEye OEToolkits 2.0.4CCc1cc(nc(n1)N)c2c[nH]c3c2cc(cn3)c4c[nH]nc4
Name:4-ethyl-6-[5-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
ChEMBL: CHEMBL3813865
ZINC: ZINC000116641670
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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