SEQ2FUN

BioLiP

PDB CCD ID: VCX
Number of entries in BioLiP: 1
Chemical formula: C6 H7 Br N2 O2
InChI: InChI=1S/C6H7BrN2O2/c1-3-4(7)5(9-8-3)6(10)11-2/h1-2H3,(H,8,9)
InChIKey: QOTBTHHHTJJTRR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(c(n[nH]1)C(=O)OC)Br
ACDLabs 12.01Brc1c(C)[NH]nc1C(=O)OC
CACTVS 3.385COC(=O)c1n[nH]c(C)c1Br
Name:methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
ZINC: ZINC000008730180
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).