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BioLiP

PDB CCD ID: 3QY
Number of entries in BioLiP: 1
Chemical formula: C20 H22 N8 O
InChI: InChI=1S/C20H22N8O/c1-29-15-3-6-28(7-4-15)20-21-5-2-18(27-20)26-19-9-17-13(10-22-19)8-16(25-17)14-11-23-24-12-14/h2,5,8-12,15,25H,3-4,6-7H2,1H3,(H,23,24)(H,21,22,26,27)
InChIKey: ZYQLGVMUVCWJRA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O(C)C5CCN(c1nccc(n1)Nc4ncc3c(nc(c2cnnc2)c3)c4)CC5
OpenEye OEToolkits 1.7.6COC1CCN(CC1)c2nccc(n2)Nc3cc4c(cc([nH]4)c5c[nH]nc5)cn3
CACTVS 3.385COC1CCN(CC1)c2nccc(Nc3cc4[nH]c(cc4cn3)c5c[nH]nc5)n2
Name:N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
ChEMBL: CHEMBL3354186
ZINC: ZINC000219083018
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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