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BioLiP

PDB CCD ID: NDT
Number of entries in BioLiP: 23
Chemical formula: C14 H13 B N2 O3 S
InChI: InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3
InChIKey: UQIDNSKBUXCODH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0B1(c2ccccc2C=NN1S(=O)(=O)c3ccc(cc3)C)O
OpenEye OEToolkits 1.5.0B1(c2ccccc2C=N[N@@]1S(=O)(=O)c3ccc(cc3)C)O
CACTVS 3.341Cc1ccc(cc1)[S](=O)(=O)N2N=Cc3ccccc3B2O
ACDLabs 10.04O=S(=O)(N2N=Cc1c(cccc1)B2O)c3ccc(cc3)C
Name:2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL
ChEMBL: CHEMBL168634
DrugBank: DB08265
ZINC: ZINC000169748506
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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