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BioLiP

PDB CCD ID: W3A
Number of entries in BioLiP: 1
Chemical formula: C5 H5 Br N2 O2
InChI: InChI=1S/C5H5BrN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)
InChIKey: WRXIKBHQDRMYJJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(cn(n1)CC(=O)O)Br
ACDLabs 12.01n1cc(cn1CC(=O)O)Br
CACTVS 3.385OC(=O)Cn1cc(Br)cn1
Name:(4-bromo-1H-pyrazol-1-yl)acetic acid
ZINC: ZINC000002531016
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)(download the PDF file).
  • 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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