SEQ2FUN

BioLiP

PDB CCD ID: PZX
Number of entries in BioLiP: 1
Chemical formula: C11 H11 N3 O2
InChI: InChI=1S/C11H11N3O2/c1-8-5-10(14-13-8)11(15)16-7-9-3-2-4-12-6-9/h2-6H,7H2,1H3,(H,13,14)
InChIKey: VPQUTEUTVVBFOS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(n[nH]1)C(=O)OCc2cccnc2
CACTVS 3.370Cc1[nH]nc(c1)C(=O)OCc2cccnc2
ACDLabs 12.01O=C(OCc1cccnc1)c2nnc(c2)C
Name:pyridin-3-ylmethyl 5-methyl-1H-pyrazole-3-carboxylate
ZINC: ZINC000048764436
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).