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BioLiP

PDB CCD ID: SCJ
Number of entries in BioLiP: 1
Chemical formula: C18 H14 Br N5
InChI: InChI=1S/C18H14BrN5/c19-15-12-22-24-17(21-11-13-5-4-8-20-10-13)9-16(23-18(15)24)14-6-2-1-3-7-14/h1-10,12,21H,11H2
InChIKey: SMIZFGZXFDGISG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc(n3c(n2)c(cn3)Br)NCc4cccnc4
ACDLabs 10.04Brc1cnn2c(cc(nc12)c3ccccc3)NCc4cccnc4
CACTVS 3.341Brc1cnn2c(NCc3cccnc3)cc(nc12)c4ccccc4
Name:3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
ChEMBL: CHEMBL249530
DrugBank: DB08535
ZINC: ZINC000028958699
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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