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BioLiP

PDB CCD ID: 75E
Number of entries in BioLiP: 2
Chemical formula: C19 H14 N6 O S
InChI: InChI=1S/C19H14N6OS/c20-8-12-10-22-25-16(23-13-2-3-13)7-15(24-19(12)25)18-14(5-6-27-18)11-1-4-17(26)21-9-11/h1,4-7,9-10,13,23H,2-3H2,(H,21,26)
InChIKey: LYVQDPRPJDDETN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1NC=C(C=C1)c2ccsc2c3cc(NC4CC4)n5ncc(C#N)c5n3
OpenEye OEToolkits 2.0.5c1csc(c1C2=CNC(=O)C=C2)c3cc(n4c(n3)c(cn4)C#N)NC5CC5
ACDLabs 12.01C1=CC(=CNC1=O)c2c(scc2)c4cc(NC3CC3)n5c(n4)c(cn5)C#N
Name:7-(cyclopropylamino)-5-[3-(6-oxo-1,6-dihydropyridin-3-yl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
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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