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BioLiP

PDB CCD ID: KSH
Number of entries in BioLiP: 1
Chemical formula: C22 H28 N6 O4
InChI: InChI=1S/C22H28N6O4/c1-4-13-10-18(27-7-5-6-15(27)12-29)28-22(25-13)19(20(23)30)21(26-28)24-14-8-16(31-2)11-17(9-14)32-3/h8-11,15,29H,4-7,12H2,1-3H3,(H2,23,30)(H,24,26)/t15-/m1/s1
InChIKey: ITADTXCJWWSRJO-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CCc1cc(N2CCC[C@@H]2CO)n3nc(Nc4cc(OC)cc(OC)c4)c(C(N)=O)c3n1
OpenEye OEToolkits 1.7.0CCc1cc(n2c(n1)c(c(n2)Nc3cc(cc(c3)OC)OC)C(=O)N)N4CCCC4CO
OpenEye OEToolkits 1.7.0CCc1cc(n2c(n1)c(c(n2)Nc3cc(cc(c3)OC)OC)C(=O)N)N4CCC[C@@H]4CO
CACTVS 3.352CCc1cc(N2CCC[CH]2CO)n3nc(Nc4cc(OC)cc(OC)c4)c(C(N)=O)c3n1
Name:2-[(3,5-dimethoxyphenyl)amino]-5-ethyl-7-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
ZINC: ZINC000058650390
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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