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BioLiP

PDB CCD ID: A1AEB
Number of entries in BioLiP: 2
Chemical formula: C19 H27 N5 O3
InChI: InChI=1S/C19H27N5O3/c1-13-9-18(20-2)23-19(21-13)22-14-5-6-16(26-3)17(10-14)27-12-15(25)11-24-7-4-8-24/h5-6,9-10,15,25H,4,7-8,11-12H2,1-3H3,(H2,20,21,22,23)/t15-/m1/s1
InChIKey: KUENQALMXHZZBJ-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNc1cc(C)nc(Nc2ccc(OC)c(OC[CH](O)CN3CCC3)c2)n1
CACTVS 3.385CNc1cc(C)nc(Nc2ccc(OC)c(OC[C@H](O)CN3CCC3)c2)n1
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)Nc2ccc(c(c2)OCC(CN3CCC3)O)OC)NC
ACDLabs 12.01OC(COc1cc(Nc2nc(C)cc(NC)n2)ccc1OC)CN1CCC1
OpenEye OEToolkits 2.0.7Cc1cc(nc(n1)Nc2ccc(c(c2)OC[C@@H](CN3CCC3)O)OC)NC
Name:(2R)-1-(azetidin-1-yl)-3-(2-methoxy-5-{[4-methyl-6-(methylamino)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
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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