SEQ2FUN

BioLiP

PDB CCD ID: XXB
Number of entries in BioLiP: 1
Chemical formula: C8 H12 N2 O2
InChI: InChI=1S/C8H12N2O2/c1-2-3-6-10-7(8(11)12)4-5-9-10/h4-5H,2-3,6H2,1H3,(H,11,12)
InChIKey: GPCNIDIHJOJQFF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCn1nccc1C(O)=O
ACDLabs 12.01O=C(O)c1ccnn1CCCC
OpenEye OEToolkits 1.7.2CCCCn1c(ccn1)C(=O)O
Name:1-butyl-1H-pyrazole-5-carboxylic acid
ZINC: ZINC000012357785
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).