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BioLiP

PDB CCD ID: 26K
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N7
InChI: InChI=1S/C13H17N7/c1-19(2)6-4-14-12-3-5-20-13(18-12)11(9-17-20)10-7-15-16-8-10/h3,5,7-9H,4,6H2,1-2H3,(H,14,18)(H,15,16)
InChIKey: PSIMDRXAPBUVNE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCNc1ccn2ncc(c3c[nH]nc3)c2n1
ACDLabs 12.01n2n1ccc(nc1c(c2)c3cnnc3)NCCN(C)C
OpenEye OEToolkits 1.7.6CN(C)CCNc1ccn2c(n1)c(cn2)c3c[nH]nc3
Name:N,N-dimethyl-N'-[3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine
ChEMBL: CHEMBL2442287
ZINC: ZINC000095921413
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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