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BioLiP

PDB CCD ID: XQN
Number of entries in BioLiP: 1
Chemical formula: C14 H13 B Cl N O4 S
InChI: InChI=1S/C14H14BClNO4S/c16-10-5-7-11(8-6-10)22(19,20)17-9-14-12-3-1-2-4-13(12)15(18)21-14/h1-8,14-15,17-18H,9H2/q-1/t14-,15-/m1/s1
InChIKey: DXTRMTXHWZFCQA-HUUCEWRRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[B-]1(c2ccccc2[C@H](O1)CNS(=O)(=O)c3ccc(cc3)Cl)O
OpenEye OEToolkits 2.0.7[B-]1(c2ccccc2C(O1)CNS(=O)(=O)c3ccc(cc3)Cl)O
CACTVS 3.385O[B-]1O[CH](CN[S](=O)(=O)c2ccc(Cl)cc2)c3ccccc13
CACTVS 3.385O[B-]1O[C@H](CN[S](=O)(=O)c2ccc(Cl)cc2)c3ccccc13
Name:4-chloranyl-N-[[(3S)-1-oxidanyl-3H-2,1$l^{4}-benzoxaborol-3-yl]methyl]benzenesulfonamide
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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