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BioLiP

PDB CCD ID: A1H2Y
Number of entries in BioLiP: 1
Chemical formula: C23 H29 N7 O3
InChI: InChI=1S/C23H29N7O3/c1-15(14-30-8-5-9-30)25-22(31)21-13-20(28-29(21)2)19-6-7-24-23(27-19)26-16-10-17(32-3)12-18(11-16)33-4/h6-7,10-13,15H,5,8-9,14H2,1-4H3,(H,25,31)(H,24,26,27)/t15-/m0/s1
InChIKey: YLCFOHVAOBLAIK-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[C@@H](C)CN4CCC4)cc(OC)c1
OpenEye OEToolkits 2.0.7CC(CN1CCC1)NC(=O)c2cc(nn2C)c3ccnc(n3)Nc4cc(cc(c4)OC)OC
CACTVS 3.385COc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[CH](C)CN4CCC4)cc(OC)c1
OpenEye OEToolkits 2.0.7C[C@@H](CN1CCC1)NC(=O)c2cc(nn2C)c3ccnc(n3)Nc4cc(cc(c4)OC)OC
Name:N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-{2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl}-1-methyl-1H-pyrazole-5-carboxamide;
~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-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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