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BioLiP

PDB CCD ID: 4MG
Number of entries in BioLiP: 1
Chemical formula: C23 H27 N7 O
InChI: InChI=1S/C23H27N7O/c1-14-16(3)28(4)21-6-5-18(9-20(14)21)25-23-24-8-7-22(26-23)30-11-17(15(2)27-30)10-29-12-19(31)13-29/h5-9,11,19,31H,10,12-13H2,1-4H3,(H,24,25,26)
InChIKey: WVDKJJLIGILVRJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1c(nc(cc1)n2nc(c(c2)CN3CC(O)C3)C)Nc5cc4c(c(n(c4cc5)C)C)C
CACTVS 3.385Cn1c(C)c(C)c2cc(Nc3nccc(n3)n4cc(CN5CC(O)C5)c(C)n4)ccc12
OpenEye OEToolkits 1.7.6Cc1c(n(c2c1cc(cc2)Nc3nccc(n3)n4cc(c(n4)C)CN5CC(C5)O)C)C
Name:1-[(3-methyl-1-{2-[(1,2,3-trimethyl-1H-indol-5-yl)amino]pyrimidin-4-yl}-1H-pyrazol-4-yl)methyl]azetidin-3-ol
ChEMBL: CHEMBL3622958
ZINC: ZINC000205610762
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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