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BioLiP

PDB CCD ID: R29
Number of entries in BioLiP: 1
Chemical formula: C15 H16 B N2 O4
InChI: InChI=1S/C15H16BN2O4/c19-15(17-9-11-4-2-1-3-5-11)18-13-7-6-12-10-22-16(20,21)14(12)8-13/h1-8,20-21H,9-10H2,(H2,17,18,19)/q-1
InChIKey: OZPLHZMPGOIEJW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[B-]1(c2cc(ccc2CO1)NC(=O)NCc3ccccc3)(O)O
CACTVS 3.385O[B-]1(O)OCc2ccc(NC(=O)NCc3ccccc3)cc12
Name:1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(phenylmethyl)urea
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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