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BioLiP

PDB CCD ID: SRB
Number of entries in BioLiP: 1
Chemical formula: C14 H17 B N O4
InChI: InChI=1S/C14H17BNO4/c1-10(17)16-14(15(18,19)20)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,14,18-20H,9H2,1H3,(H,16,17)/q-1/t14-/m0/s1
InChIKey: XDFLCBUAVBYWFW-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[B-](C(Cc1cccc2c1cccc2)NC(=O)C)(O)(O)O
OpenEye OEToolkits 1.5.0[B-]([C@H](Cc1cccc2c1cccc2)NC(=O)C)(O)(O)O
CACTVS 3.341CC(=O)N[C@@H](Cc1cccc2ccccc12)[B-](O)(O)O
CACTVS 3.341CC(=O)N[CH](Cc1cccc2ccccc12)[B-](O)(O)O
ACDLabs 10.04O=C(NC([B-](O)(O)O)Cc2cccc1ccccc12)C
Name:L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID
DrugBank: DB08565
ZINC: ZINC000169748510
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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