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BioLiP

PDB CCD ID: BSH
Number of entries in BioLiP: 2
Chemical formula: C16 H18 B N O6 S
InChI: InChI=1S/C16H18BNO6S/c19-16(20)14-8-4-7-13(9-14)10-15(17(21)22)18-25(23,24)11-12-5-2-1-3-6-12/h1-9,15,18,21-22H,10-11H2,(H,19,20)/t15-/m0/s1
InChIKey: LCKOZWBVAVBOPR-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0B([C@H](Cc1cccc(c1)C(=O)O)NS(=O)(=O)Cc2ccccc2)(O)O
ACDLabs 12.01O=S(=O)(NC(B(O)O)Cc1cccc(C(=O)O)c1)Cc2ccccc2
OpenEye OEToolkits 1.7.0B(C(Cc1cccc(c1)C(=O)O)NS(=O)(=O)Cc2ccccc2)(O)O
CACTVS 3.370OB(O)[CH](Cc1cccc(c1)C(O)=O)N[S](=O)(=O)Cc2ccccc2
CACTVS 3.370OB(O)[C@H](Cc1cccc(c1)C(O)=O)N[S](=O)(=O)Cc2ccccc2
Name:3-[(2R)-2-[(benzylsulfonyl)amino]-2-(dihydroxyboranyl)ethyl]benzoic acid
ChEMBL: CHEMBL1231478
ZINC: ZINC000195357898
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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