SEQ2FUN

BioLiP

PDB CCD ID: 4A5
Number of entries in BioLiP: 1
Chemical formula: C8 H9 Br N2 O2
InChI: InChI=1S/C8H9BrN2O2/c9-6-3-11(4-7(12)13)10-8(6)5-1-2-5/h3,5H,1-2,4H2,(H,12,13)
InChIKey: DLIOLRMWZAEYPN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c(c(nn1CC(=O)O)C2CC2)Br
CACTVS 3.385OC(=O)Cn1cc(Br)c(n1)C2CC2
ACDLabs 12.01O=C(O)Cn1nc(c(Br)c1)C2CC2
Name:(4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)acetic acid
ChEMBL: CHEMBL3402239
ZINC: ZINC000002538713
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).