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BioLiP

PDB CCD ID: NN5
Number of entries in BioLiP: 1
Chemical formula: C25 H25 N5 O3
InChI: InChI=1S/C25H25N5O3/c1-16-13-20(14-17(2)23(16)31)19-5-8-22-27-25(28-30(22)15-19)26-21-6-3-18(4-7-21)24(32)29-9-11-33-12-10-29/h3-8,13-15,31H,9-12H2,1-2H3,(H,26,28)
InChIKey: SBPRNAZJEHULEN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1O)C)c2ccc3nc(nn3c2)Nc4ccc(cc4)C(=O)N5CCOCC5
CACTVS 3.385Cc1cc(cc(C)c1O)c2ccc3nc(Nc4ccc(cc4)C(=O)N5CCOCC5)nn3c2
Name:[4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone
ChEMBL: CHEMBL4646785
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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