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BioLiP

PDB CCD ID: 5QS
Number of entries in BioLiP: 2
Chemical formula: C21 H25 N7 O
InChI: InChI=1S/C21H25N7O/c1-21(2,29)13-25-19-24-12-16(18(28-19)11-14-3-4-14)17-7-10-23-20(27-17)26-15-5-8-22-9-6-15/h5-10,12,14,29H,3-4,11,13H2,1-2H3,(H,24,25,28)(H,22,23,26,27)
InChIKey: XJTIGGCBXFIZJV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)(CNc1ncc(c(n1)CC2CC2)c3ccnc(n3)Nc4ccncc4)O
CACTVS 3.385CC(C)(O)CNc1ncc(c(CC2CC2)n1)c3ccnc(Nc4ccncc4)n3
Name:1-[[4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-yl]amino]-2-methyl-propan-2-ol
ChEMBL: CHEMBL3781466
ZINC: ZINC000203701852
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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