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BioLiP

PDB CCD ID: JYA
Number of entries in BioLiP: 4
Chemical formula: C15 H15 N5 O
InChI: InChI=1S/C15H15N5O/c1-4-5-12-17-9(2)14-11(8-16)18-10-6-7-13(21-3)19-15(10)20(12)14/h6-7H,4-5H2,1-3H3
InChIKey: GQYPTVVKCVYXLX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCc1nc(c2n1c3c(ccc(n3)OC)nc2C#N)C
ACDLabs 12.01COc1ccc2nc(C#N)c3c(C)nc(CCC)n3c2n1
CACTVS 3.385CCCc1nc(C)c2n1c3nc(OC)ccc3nc2C#N
Name:(10S)-2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine-6-carbonitrile
ChEMBL: CHEMBL1086265
ZINC: ZINC000049053563
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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