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BioLiP

PDB CCD ID: 2UL
Number of entries in BioLiP: 8
Chemical formula: C17 H19 B N2 O5
InChI: InChI=1S/C17H19BN2O5/c19-15(12-6-2-1-3-7-12)16(21)20-14(18(24)25)10-11-5-4-8-13(9-11)17(22)23/h1-9,14-15,24-25H,10,19H2,(H,20,21)(H,22,23)/t14-,15+/m0/s1
InChIKey: WMZXFYUXEUIIHA-LSDHHAIUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6B(C(Cc1cccc(c1)C(=O)O)NC(=O)C(c2ccccc2)N)(O)O
OpenEye OEToolkits 1.7.6B([C@H](Cc1cccc(c1)C(=O)O)NC(=O)[C@@H](c2ccccc2)N)(O)O
CACTVS 3.385N[C@@H](C(=O)N[C@@H](Cc1cccc(c1)C(O)=O)B(O)O)c2ccccc2
ACDLabs 12.01O=C(O)c1cccc(c1)CC(B(O)O)NC(=O)C(N)c2ccccc2
CACTVS 3.385N[CH](C(=O)N[CH](Cc1cccc(c1)C(O)=O)B(O)O)c2ccccc2
Name:3-[(2R)-2-{[(2R)-2-amino-2-phenylacetyl]amino}-2-(dihydroxyboranyl)ethyl]benzoic acid
ChEMBL: CHEMBL2326847
ZINC: ZINC000205602656
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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