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BioLiP

PDB CCD ID: B4R
Number of entries in BioLiP: 2
Chemical formula: C28 H39 B N2 O9 S
InChI: InChI=1S/C28H39BN2O9S/c1-19(2)17-31(41(36,37)22-10-8-21(9-11-22)29(34)35)18-25(32)24(16-20-6-4-3-5-7-20)30-28(33)40-26-13-15-39-27-23(26)12-14-38-27/h3-11,19,23-27,32,34-35H,12-18H2,1-2H3,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
InChIKey: LVYBBLQFCOXKLU-UIPNDDLNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7B(c1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(C(Cc2ccccc2)NC(=O)OC3CCOC4C3CCO4)O)(O)O
OpenEye OEToolkits 2.0.7B(c1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc2ccccc2)NC(=O)O[C@H]3CCO[C@@H]4[C@H]3CCO4)O)CC(C)C)(O)O
CACTVS 3.385CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CCO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(cc4)B(O)O
ACDLabs 12.01O=S(=O)(N(CC(O)C(NC(OC1CCOC2C1CCO2)=O)Cc3ccccc3)CC(C)C)c4ccc(cc4)B(O)O
CACTVS 3.385CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CCO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)B(O)O
Name:{4-[{(2R,3S)-3-[({[(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl]oxy}carbonyl)amino]-2-hydroxy-4-phenylbutyl}(2-methylpropyl)sulfamoyl]phenyl}boronic acid
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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