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BioLiP

PDB CCD ID: 28D
Number of entries in BioLiP: 1
Chemical formula: C21 H18 N6 O3
InChI: InChI=1S/C21H18N6O3/c1-28-18-8-14(9-19(29-2)21(18)30-3)20-16-7-13(4-5-17(16)25-26-20)6-15(10-22)27-12-23-11-24-27/h4-9,11-12H,1-3H3,(H,25,26)
InChIKey: KVQZHZNPPJMLLH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(C=C(C#N)n4cncn4)cc23
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)OC)c2c3cc(ccc3[nH]n2)C=C(C#N)n4cncn4
CACTVS 3.385COc1cc(cc(OC)c1OC)c2n[nH]c3ccc(\C=C(\C#N)n4cncn4)cc23
ACDLabs 12.01N#C/C(n1ncnc1)=C/c2cc3c(cc2)nnc3c4cc(OC)c(OC)c(OC)c4
Name:(2Z)-2-(1H-1,2,4-triazol-1-yl)-3-[3-(3,4,5-trimethoxyphenyl)-1H-indazol-5-yl]prop-2-enenitrile
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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