SEQ2FUN

BioLiP

PDB CCD ID: TO6
Number of entries in BioLiP: 1
Chemical formula: C14 H11 N5 O2
InChI: InChI=1S/C14H11N5O2/c1-21-12-5-8(2-3-11(12)20)4-9(6-15)13-10(7-16)14(17)19-18-13/h2-5,20H,1H3,(H3,17,18,19)/b9-4+
InChIKey: WCAKSXQRFBVWDG-RUDMXATFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(ccc1O)\C=C(/C#N)c2[nH]nc(N)c2C#N
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)/C=C(\C#N)/c2c(c(n[nH]2)N)C#N
CACTVS 3.385COc1cc(ccc1O)C=C(C#N)c2[nH]nc(N)c2C#N
OpenEye OEToolkits 2.0.7COc1cc(ccc1O)C=C(C#N)c2c(c(n[nH]2)N)C#N
Name:5-azanyl-3-[(~{Z})-1-cyano-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-3~{H}-pyrazole-4-carbonitrile

Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).