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BioLiP

PDB CCD ID: CQU
Number of entries in BioLiP: 1
Chemical formula: C15 H13 N7
InChI: InChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)
InChIKey: OKGCSZUKOGMZAL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04n1c4c(c(nc1)Nc3ccccc3c2nnc(n2)C)ccn4
CACTVS 3.341Cc1[nH]c(nn1)c2ccccc2Nc3ncnc4[nH]ccc34
OpenEye OEToolkits 1.5.0Cc1[nH]c(nn1)c2ccccc2Nc3c4cc[nH]c4ncn3
Name:N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBL: CHEMBL428963
DrugBank: DB07584
ZINC: ZINC000016052801
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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