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BioLiP

PDB CCD ID: K9X
Number of entries in BioLiP: 4
Chemical formula: C18 H15 Br N6 O
InChI: InChI=1S/C18H15BrN6O/c1-11-15(19)16(24(2)23-11)17(26)21-14-8-9-25-10-13(20-18(25)22-14)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,21,22,26)
InChIKey: WSHVMTZVYFWBGT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1nc(C)c(Br)c1C(=O)Nc2ccn3cc(nc3n2)c4ccccc4
OpenEye OEToolkits 2.0.7Cc1c(c(n(n1)C)C(=O)Nc2ccn3cc(nc3n2)c4ccccc4)Br
ACDLabs 12.01Brc1c(C(=O)Nc2ccn3cc(nc3n2)c2ccccc2)n(C)nc1C
Name:4-bromo-1,3-dimethyl-N-[(4R)-2-phenylimidazo[1,2-a]pyrimidin-7-yl]-1H-pyrazole-5-carboxamide
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)(download the PDF file).
  • 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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