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BioLiP

PDB CCD ID: 0P2
Number of entries in BioLiP: 1
Chemical formula: C16 H25 B N2 O5
InChI: InChI=1S/C16H25BN2O5/c1-4-11(2)14(17(22)23)19-15(20)12(3)18-16(21)24-10-13-8-6-5-7-9-13/h5-9,11-12,14,22-23H,4,10H2,1-3H3,(H,18,21)(H,19,20)/t11-,12-,14-/m0/s1
InChIKey: WMMGWXIYADLQHX-OBJOEFQTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0B(C(C(C)CC)NC(=O)C(C)NC(=O)OCc1ccccc1)(O)O
CACTVS 3.370CC[CH](C)[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)B(O)O
OpenEye OEToolkits 1.7.0B([C@H]([C@@H](C)CC)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)(O)O
ACDLabs 12.01O=C(NC(B(O)O)C(C)CC)C(NC(=O)OCc1ccccc1)C
CACTVS 3.370CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)B(O)O
Name:N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboranyl)-2-methylbutyl]-L-alaninamide;
ZAIB
ZINC: ZINC000195809831
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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