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BioLiP

PDB CCD ID: BJP
Number of entries in BioLiP: 1
Chemical formula: C17 H18 B N O5
InChI: InChI=1S/C17H18BNO5/c20-16(11-12-5-2-1-3-6-12)19-15(18(23)24)10-13-7-4-8-14(9-13)17(21)22/h1-9,15,23-24H,10-11H2,(H,19,20)(H,21,22)/t15-/m0/s1
InChIKey: ZAHVYMBTUDWUAX-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0B(C(Cc1cccc(c1)C(=O)O)NC(=O)Cc2ccccc2)(O)O
CACTVS 3.341OB(O)[CH](Cc1cccc(c1)C(O)=O)NC(=O)Cc2ccccc2
ACDLabs 10.04O=C(O)c1cc(ccc1)CC(NC(=O)Cc2ccccc2)B(O)O
CACTVS 3.341OB(O)[C@H](Cc1cccc(c1)C(O)=O)NC(=O)Cc2ccccc2
OpenEye OEToolkits 1.5.0B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)Cc2ccccc2)(O)O
Name:(1R)-2-PHENYLACETAMIDO-2-(3-CARBOXYPHENYL)ETHYL BORONIC ACID
DrugBank: DB07466
ZINC: ZINC000169748496
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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