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BioLiP

PDB CCD ID: 5C2
Number of entries in BioLiP: 14
Chemical formula: C18 H17 N5 O2 S
InChI: InChI=1S/C18H17N5O2S/c1-11(2)23-16-12(8-21-23)6-13(7-19-16)17(24)20-9-14-10-25-18(22-14)15-4-3-5-26-15/h3-8,10-11H,9H2,1-2H3,(H,20,24)
InChIKey: OISFTLSEOJZOQD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)n1ncc2cc(cnc12)C(=O)NCc3coc(n3)c4sccc4
OpenEye OEToolkits 1.9.2CC(C)n1c2c(cc(cn2)C(=O)NCc3coc(n3)c4cccs4)cn1
ACDLabs 12.01N(Cc1nc(oc1)c2cccs2)C(c4cc3cnn(C(C)C)c3nc4)=O
Name:1-(propan-2-yl)-N-{[2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
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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