SEQ2FUN

BioLiP

PDB CCD ID: 8T4
Number of entries in BioLiP: 1
Chemical formula: C14 H13 N3
InChI: InChI=1S/C14H13N3/c1-16-14(17-9-5-6-10-17)13(11-15-16)12-7-3-2-4-8-12/h2-11H,1H3
InChIKey: LIJCBBWNYLIMMZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ncc(c2ccccc2)c1n3cccc3
OpenEye OEToolkits 2.0.6Cn1c(c(cn1)c2ccccc2)n3cccc3
ACDLabs 12.01Cn3c(n1cccc1)c(c2ccccc2)cn3
Name:1-methyl-4-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole
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).