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BioLiP

PDB CCD ID: IS4
Number of entries in BioLiP: 1
Chemical formula: C23 H30 Br N5 O4
InChI: InChI=1S/C23H30BrN5O4/c1-4-18(30)28-9-6-13(7-10-28)15-5-8-26-23-19(22(25)31)21(27-29(15)23)14-11-16(32-2)20(24)17(12-14)33-3/h11-13,15,26H,4-10H2,1-3H3,(H2,25,31)/t15-/m0/s1
InChIKey: GQJVVSVHZDAEOE-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N1CCC(CC1)[CH]2CCNc3n2nc(c4cc(OC)c(Br)c(OC)c4)c3C(N)=O
CACTVS 3.385CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c4cc(OC)c(Br)c(OC)c4)c3C(N)=O
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC(CC1)C2CCNc3n2nc(c3C(=O)N)c4cc(c(c(c4)OC)Br)OC
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC(CC1)[C@@H]2CCNc3n2nc(c3C(=O)N)c4cc(c(c(c4)OC)Br)OC
Name:(7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-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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