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BioLiP

PDB CCD ID: 6ZK
Number of entries in BioLiP: 2
Chemical formula: C25 H19 Br N6 O
InChI: InChI=1S/C25H19BrN6O/c26-21-15-30-32-23(29-14-16-2-1-11-28-13-16)12-22(31-25(21)32)19-7-3-17(4-8-19)18-5-9-20(10-6-18)24(27)33/h1-13,15,29H,14H2,(H2,27,33)
InChIKey: BNCZSQHEMDOHNQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(cnc1)CNc2cc(nc3n2ncc3Br)c4ccc(cc4)c5ccc(cc5)C(=O)N
CACTVS 3.385NC(=O)c1ccc(cc1)c2ccc(cc2)c3cc(NCc4cccnc4)n5ncc(Br)c5n3
Name:4-[4-[3-bromanyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
ChEMBL: CHEMBL4103466
ZINC: ZINC000584904902
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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