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BioLiP

PDB CCD ID: KKE
Number of entries in BioLiP: 1
Chemical formula: C14 H14 B N2 O3 S
InChI: InChI=1S/C14H14BN2O3S/c18-15(19)13-8-12(7-6-10(13)9-20-15)17-14(21)16-11-4-2-1-3-5-11/h1-8,18-19H,9H2,(H2,16,17,21)/q+1
InChIKey: VRVPPCOJDHKCRT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[B+]1(c2cc(ccc2CO1)NC(=S)Nc3ccccc3)(O)O
CACTVS 3.385O[B+]1(O)OCc2ccc(NC(=S)Nc3ccccc3)cc12
Name:1-[1,1-bis(oxidanyl)-3~{H}-2,1-benzoxaborol-1-ium-6-yl]-3-phenyl-thiourea
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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