SEQ2FUN

BioLiP

PDB CCD ID: UUV
Number of entries in BioLiP: 2
Chemical formula: C6 H9 Br N2 O
InChI: InChI=1S/C6H9BrN2O/c1-10-3-2-9-5-6(7)4-8-9/h4-5H,2-3H2,1H3
InChIKey: SJIMZWZHTDHXRI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCn1cc(Br)cn1
OpenEye OEToolkits 2.0.7COCCn1cc(cn1)Br
ACDLabs 12.01n1n(cc(c1)Br)CCOC
Name:4-bromo-1-(2-methoxyethyl)-1H-pyrazole
ChEMBL: CHEMBL4580967
ZINC: ZINC000038074742
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).