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BioLiP

PDB CCD ID: IQV
Number of entries in BioLiP: 4
Chemical formula: C15 H15 N9
InChI: InChI=1S/C15H15N9/c1-9-6-16-10(2)15-19-12(21-24(9)15)4-5-13-20-14(22-23(13)3)11-7-17-18-8-11/h4-8H,1-3H3,(H,17,18)
InChIKey: GXJIFDOCCFNCBK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)/C=C/c3nc(nn3C)c4c[nH]nc4)C
CACTVS 3.385Cn1nc(nc1C=Cc2nn3c(C)cnc(C)c3n2)c4c[nH]nc4
ACDLabs 12.01Cc1ncc(C)n2nc(nc12)/C=C/c1nc(nn1C)c1c[NH]nc1
OpenEye OEToolkits 2.0.7Cc1cnc(c2n1nc(n2)C=Cc3nc(nn3C)c4c[nH]nc4)C
CACTVS 3.385Cn1nc(nc1/C=C/c2nn3c(C)cnc(C)c3n2)c4c[nH]nc4
Name:(4S)-5,8-dimethyl-2-{(E)-2-[1-methyl-3-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyrazine
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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