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BioLiP

PDB CCD ID: UU1
Number of entries in BioLiP: 6
Chemical formula: C5 H7 Br N2 O
InChI: InChI=1S/C5H7BrN2O/c6-5-3-7-8(4-5)1-2-9/h3-4,9H,1-2H2
InChIKey: REUWXYIZJBMWPB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01n1cc(cn1CCO)Br
CACTVS 3.385OCCn1cc(Br)cn1
OpenEye OEToolkits 2.0.7c1c(cn(n1)CCO)Br
Name:2-(4-bromo-1H-pyrazol-1-yl)ethan-1-ol
ZINC: ZINC000012357746
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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