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BioLiP

PDB CCD ID: 7NS
Number of entries in BioLiP: 2
Chemical formula: C10 H13 B Br N O
InChI: InChI=1S/C10H13BBrNO/c12-9-5-8(11-14)6-10(7-9)13-3-1-2-4-13/h5-7,11,14H,1-4H2
InChIKey: NSKSGJKZESIODM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OBc1cc(Br)cc(c1)N2CCCC2
ACDLabs 12.01Brc1cc(BO)cc(c1)N2CCCC2
OpenEye OEToolkits 2.0.6B(c1cc(cc(c1)Br)N2CCCC2)O
Name:[3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid
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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