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BioLiP

PDB CCD ID: X5G
Number of entries in BioLiP: 2
Chemical formula: C27 H36 N6 O2
InChI: InChI=1S/C27H36N6O2/c1-19-12-23(13-20(2)26(19)35-11-10-31-8-4-5-9-31)29-27-28-7-6-25(30-27)33-14-21(3)22(16-33)15-32-17-24(34)18-32/h6-7,12-14,16,24,34H,4-5,8-11,15,17-18H2,1-3H3,(H,28,29,30)
InChIKey: CXYOUSONGUCKEF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cn(cc1CN2CC(O)C2)c3ccnc(Nc4cc(C)c(OCCN5CCCC5)c(C)c4)n3
ACDLabs 12.01O(c4c(cc(Nc3nc(n1cc(c(c1)CN2CC(O)C2)C)ccn3)cc4C)C)CCN5CCCC5
OpenEye OEToolkits 1.9.2Cc1cc(cc(c1OCCN2CCCC2)C)Nc3nccc(n3)n4cc(c(c4)CN5CC(C5)O)C
Name:1-({1-[2-({3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]-4-methyl-1H-pyrrol-3-yl}methyl)azetidin-3-ol
ChEMBL: CHEMBL3622942
ZINC: ZINC000263620338
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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