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BioLiP

PDB CCD ID: SBL
Number of entries in BioLiP: 0
Chemical formula: C17 H22 B N2 O6
InChI: InChI=1S/C17H22BN2O6/c1-11(21)20-16(18(24,25)26-10-15(19)17(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-16,24-25H,9-10,19H2,1H3,(H,20,21)(H,22,23)/q-1/t15-,16-/m0/s1
InChIKey: KJSNEFAXFLDDDR-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[B-]([C@H](Cc1cccc2c1cccc2)NC(=O)C)(O)(O)OC[C@@H](C(=O)O)N
OpenEye OEToolkits 1.5.0[B-](C(Cc1cccc2c1cccc2)NC(=O)C)(O)(O)OCC(C(=O)O)N
CACTVS 3.341CC(=O)N[C@@H](Cc1cccc2ccccc12)[B-](O)(O)OC[C@H](N)C(O)=O
CACTVS 3.341CC(=O)N[CH](Cc1cccc2ccccc12)[B-](O)(O)OC[CH](N)C(O)=O
ACDLabs 10.04O=C(O)C(N)CO[B-](O)(O)C(NC(=O)C)Cc2cccc1ccccc12
Name:L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ALANINE
DrugBank: DB03290
ZINC: ZINC000195788553
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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