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BioLiP

PDB CCD ID: YHD
Number of entries in BioLiP: 4
Chemical formula: C20 H25 B N2 O3
InChI: InChI=1S/C20H25BN2O3/c1-23-13-5-8-18(23)20(24)22-19(21(25)26)14-15-9-11-17(12-10-15)16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19,25-26H,5,8,13-14H2,1H3,(H,22,24)/t18-,19-/m0/s1
InChIKey: VGGVSZZQWVUBBQ-OALUTQOASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCC[CH]1C(=O)N[CH](Cc2ccc(cc2)c3ccccc3)B(O)O
OpenEye OEToolkits 2.0.7B([C@H](Cc1ccc(cc1)c2ccccc2)NC(=O)[C@@H]3CCCN3C)(O)O
CACTVS 3.385CN1CCC[C@H]1C(=O)N[C@@H](Cc2ccc(cc2)c3ccccc3)B(O)O
OpenEye OEToolkits 2.0.7B(C(Cc1ccc(cc1)c2ccccc2)NC(=O)C3CCCN3C)(O)O
ACDLabs 12.01O=C(NC(Cc1ccc(cc1)c1ccccc1)B(O)O)C1CCCN1C
Name:N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide
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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