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BioLiP

PDB CCD ID: 3JA
Number of entries in BioLiP: 1
Chemical formula: C14 H16 N6 O
InChI: InChI=1S/C14H16N6O/c1-19-8-10(6-18-19)11-7-15-13-12(11)14(17-9-16-13)20-2-4-21-5-3-20/h6-9H,2-5H2,1H3,(H,15,16,17)
InChIKey: VNWKCLDQBNSJJO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1cnc4c(c1N2CCOCC2)c(c3cn(nc3)C)cn4
OpenEye OEToolkits 1.9.2Cn1cc(cn1)c2c[nH]c3c2c(ncn3)N4CCOCC4
CACTVS 3.385Cn1cc(cn1)c2c[nH]c3ncnc(N4CCOCC4)c23
Name:5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
ChEMBL: CHEMBL3393439
ZINC: ZINC000210747364
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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