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BioLiP

PDB CCD ID: RC4
Number of entries in BioLiP: 1
Chemical formula: C16 H18 B N2 O5
InChI: InChI=1S/C16H18BN2O5/c1-10-3-6-15(23-2)14(7-10)19-16(20)18-12-5-4-11-9-24-17(21,22)13(11)8-12/h3-8,21-22H,9H2,1-2H3,(H2,18,19,20)/q-1
InChIKey: DMOTUOXBEBOMAL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(C)cc1NC(=O)Nc2ccc3CO[B-](O)(O)c3c2
OpenEye OEToolkits 2.0.5[B-]1(c2cc(ccc2CO1)NC(=O)Nc3cc(ccc3OC)C)(O)O
Name:1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-4-yl]-3-(2-methoxy-5-methyl-phenyl)urea
ZINC: ZINC000584905649
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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